2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

C18H29N7O4 — CID 59845661

IUPAC2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESNC1CCC(CNc2nc(NCC(=O)N3CCC[C@@H](O)C3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H29N7O4/c19-13-5-3-12(4-6-13)8-20-17-15(25(28)29)9-21-18(23-17)22-10-16(27)24-7-1-2-14(26)11-24/h9,12-14,26H,1-8,10-11,19H2,(H2,20,21,22,23)/t12?,13?,14-/m1/s1
InChIKeyXEHPQUILGGLQOQ-JXQTWKCFSA-N
MW407.48 g/mol
LogP0.71
Rot. Bonds7

About 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone

2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 59845661) has the molecular formula C18H29N7O4 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
PubChem CID59845661
Molecular FormulaC18H29N7O4
Molecular Weight407.48 g/mol
Exact Mass407.23
IUPAC Name2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
SMILESNC1CCC(CNc2nc(NCC(=O)N3CCC[C@@H](O)C3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H29N7O4/c19-13-5-3-12(4-6-13)8-20-17-15(25(28)29)9-21-18(23-17)22-10-16(27)24-7-1-2-14(26)11-24/h9,12-14,26H,1-8,10-11,19H2,(H2,20,21,22,23)/t12?,13?,14-/m1/s1
InChIKeyXEHPQUILGGLQOQ-JXQTWKCFSA-N
XLogP0.71
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 59845667
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138799
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide
CID 154457711
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
2-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 106026114
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 100912999
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone
CID 69059650
4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68853472

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone (CID 59845661) is 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is NC1CCC(CNc2nc(NCC(=O)N3CCC[C@@H](O)C3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
The InChIKey is XEHPQUILGGLQOQ-JXQTWKCFSA-N. The full InChI is InChI=1S/C18H29N7O4/c19-13-5-3-12(4-6-13)8-20-17-15(25(28)29)9-21-18(23-17)22-10-16(27)24-7-1-2-14(26)11-24/h9,12-14,26H,1-8,10-11,19H2,(H2,20,21,22,23)/t12?,13?,14-/m1/s1.
What are the key properties of 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone?
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 407.48 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 59845661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).