[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone

C25H29N7O3 — CID 5479800

IUPAC[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H29N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H4,26,27,29,30)
InChIKeyLDRWRZMQGSNUOM-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.02
Rot. Bonds7

About [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone

[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 5479800) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID5479800
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H29N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H4,26,27,29,30)
InChIKeyLDRWRZMQGSNUOM-UHFFFAOYSA-N
XLogP4.02
TPSA153.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

Methylbenzoprim
CID 72438
Ethylbenzoprim
CID 122668
4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}benzoic acid
CID 457754
4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}-N-methylbenzamide
CID 457757
4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-phenyl]-methyl-amino}-methyl)-benzoic acid methyl ester
CID 10812819
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-one
CID 11537800
2, 6-Ethyl-5-[3-nitro-4-[(1-phenylethyl) amino]phenyl]-
CID 3291309
2, 6-Ethyl-5-[3-nitro-4-[(2-phenylethyl)amino]phenyl]-
CID 3795021
5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4-diamine
CID 5481386
4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
CID 22142906
N-(2-aminophenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]benzamide
CID 22478790
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-3-nitro-benzamide
CID 44390768

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone (CID 5479800) is [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is LDRWRZMQGSNUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-2-19-22(23(26)30-25(27)29-19)18-10-11-20(21(14-18)32(34)35)28-15-16-6-8-17(9-7-16)24(33)31-12-4-3-5-13-31/h6-11,14,28H,2-5,12-13,15H2,1H3,(H4,26,27,29,30).
What are the key properties of [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone?
[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 475.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 5479800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).