[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C22H24N6O6 — CID 3690679

IUPAC[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cccc(CNc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c2[N+](=O)[O-])c1OC
InChIInChI=1S/C22H24N6O6/c1-32-16-6-3-5-15(19(16)33-2)13-23-20-18(28(30)31)21(25-14-24-20)26-8-10-27(11-9-26)22(29)17-7-4-12-34-17/h3-7,12,14H,8-11,13H2,1-2H3,(H,23,24,25)
InChIKeyPPNKSZZOUQSVQY-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.57
Rot. Bonds8

About [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3690679) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3690679
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cccc(CNc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c2[N+](=O)[O-])c1OC
InChIInChI=1S/C22H24N6O6/c1-32-16-6-3-5-15(19(16)33-2)13-23-20-18(28(30)31)21(25-14-24-20)26-8-10-27(11-9-26)22(29)17-7-4-12-34-17/h3-7,12,14H,8-11,13H2,1-2H3,(H,23,24,25)
InChIKeyPPNKSZZOUQSVQY-UHFFFAOYSA-N
XLogP2.57
TPSA136.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(2,6-dimethoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3829106
furan-2-yl-[4-[5-nitro-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3489436
[4-[6-(1-benzothiophen-3-ylmethylamino)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3586304
[4-[6-(2-fluoro-6-methoxyphenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3768060
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
1-[2-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]propan-1-one
CID 3351185
furan-2-yl-[4-[5-nitro-6-(1,3-thiazolidin-3-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 3464839
methyl 3-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 3471860
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-nitropyrimidin-4-amine
CID 3865789
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
N-(furan-2-ylmethyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489184
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23490359

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3690679) is [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is COc1cccc(CNc2ncnc(N3CCN(C(=O)c4ccco4)CC3)c2[N+](=O)[O-])c1OC.
What is the InChIKey of [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is PPNKSZZOUQSVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-32-16-6-3-5-15(19(16)33-2)13-23-20-18(28(30)31)21(25-14-24-20)26-8-10-27(11-9-26)22(29)17-7-4-12-34-17/h3-7,12,14H,8-11,13H2,1-2H3,(H,23,24,25).
What are the key properties of [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 468.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(2,3-dimethoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3690679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).