[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one

C50H56FN9O10 — CID 87795984

IUPAC[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Oc2ncnc(N3CCC(COCC(C)C)CC3)c2[N+](=O)[O-])cc1.O=C(c1ccc(F)cc1)C1CCN(c2ncnc(N(Cc3ccccc3)C3=COCO3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C26H24FN5O5.C24H32N4O5/c27-21-8-6-19(7-9-21)24(33)20-10-12-30(13-11-20)25-23(32(34)35)26(29-16-28-25)31(22-15-36-17-37-22)14-18-4-2-1-3-5-18;1-17(2)14-32-15-20-10-12-27(13-11-20)23-22(28(30)31)24(26-16-25-23)33-21-8-6-19(7-9-21)5-4-18(3)29/h1-9,15-16,20H,10-14,17H2;6-9,16-17,20H,4-5,10-15H2,1-3H3
InChIKeyVGXCVTKFTLSNOW-UHFFFAOYSA-N
MW962.05 g/mol
LogP9.02
Rot. Bonds19

About [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one

[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one (PubChem CID 87795984) has the molecular formula C50H56FN9O10 and a molecular weight of 962.05 g/mol. Its IUPAC name is [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one.

Molecular Properties

Compound Name[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one
PubChem CID87795984
Molecular FormulaC50H56FN9O10
Molecular Weight962.05 g/mol
Exact Mass961.41
IUPAC Name[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Oc2ncnc(N3CCC(COCC(C)C)CC3)c2[N+](=O)[O-])cc1.O=C(c1ccc(F)cc1)C1CCN(c2ncnc(N(Cc3ccccc3)C3=COCO3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C26H24FN5O5.C24H32N4O5/c27-21-8-6-19(7-9-21)24(33)20-10-12-30(13-11-20)25-23(32(34)35)26(29-16-28-25)31(22-15-36-17-37-22)14-18-4-2-1-3-5-18;1-17(2)14-32-15-20-10-12-27(13-11-20)23-22(28(30)31)24(26-16-25-23)33-21-8-6-19(7-9-21)5-4-18(3)29/h1-9,15-16,20H,10-14,17H2;6-9,16-17,20H,4-5,10-15H2,1-3H3
InChIKeyVGXCVTKFTLSNOW-UHFFFAOYSA-N
XLogP9.02
TPSA218.62 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.05
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one with MolForge

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Related Compounds

1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
(4-fluorophenyl)-[1-[5-nitro-6-[N-(triazol-1-yl)anilino]pyrimidin-4-yl]piperidin-4-yl]methanone
CID 91107110
4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
CID 58216406
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
ethyl 1-[6-(4-methoxycarbonylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23483297
4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one
CID 69180719
N,N-dibenzyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488279
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
1-[6-(4-bromo-2-fluorophenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107691
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510

Frequently Asked Questions

What is the IUPAC name of [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one?
The IUPAC name of [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one (CID 87795984) is [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one.
What is the SMILES notation for [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one?
The canonical SMILES for [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one is CC(=O)CCc1ccc(Oc2ncnc(N3CCC(COCC(C)C)CC3)c2[N+](=O)[O-])cc1.O=C(c1ccc(F)cc1)C1CCN(c2ncnc(N(Cc3ccccc3)C3=COCO3)c2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one?
The InChIKey is VGXCVTKFTLSNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5.C24H32N4O5/c27-21-8-6-19(7-9-21)24(33)20-10-12-30(13-11-20)25-23(32(34)35)26(29-16-28-25)31(22-15-36-17-37-22)14-18-4-2-1-3-5-18;1-17(2)14-32-15-20-10-12-27(13-11-20)23-22(28(30)31)24(26-16-25-23)33-21-8-6-19(7-9-21)5-4-18(3)29/h1-9,15-16,20H,10-14,17H2;6-9,16-17,20H,4-5,10-15H2,1-3H3.
What are the key properties of [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one?
[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one has a molecular weight of 962.05 g/mol, XLogP of 9.02, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one is sourced from PubChem (CID 87795984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).