cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

C20H34N6O3 — CID 59845667

IUPACcis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CC[C@@H](O)C[C@H]1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C20H34N6O3/c1-20(2)8-7-16(27)9-14(20)11-23-19-24-12-17(26(28)29)18(25-19)22-10-13-3-5-15(21)6-4-13/h12-16,27H,3-11,21H2,1-2H3,(H2,22,23,24,25)/t13?,14-,15?,16+/m0/s1
InChIKeyKRPSNTDOEOXGAA-BHDPWAOGSA-N
MW406.53 g/mol
LogP2.91
Rot. Bonds7

About cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol

cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 59845667) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID59845667
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Namecis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CC[C@@H](O)C[C@H]1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1
InChIInChI=1S/C20H34N6O3/c1-20(2)8-7-16(27)9-14(20)11-23-19-24-12-17(26(28)29)18(25-19)22-10-13-3-5-15(21)6-4-13/h12-16,27H,3-11,21H2,1-2H3,(H2,22,23,24,25)/t13?,14-,15?,16+/m0/s1
InChIKeyKRPSNTDOEOXGAA-BHDPWAOGSA-N
XLogP2.91
TPSA139.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.91
H-Bond Donors ≤ 54
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 cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138799
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 59845661
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]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159
N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-nitropyrimidin-4-amine
CID 142928201
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 160837774
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
[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
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol (CID 59845667) is cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CC[C@@H](O)C[C@H]1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.
What is the InChIKey of cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is KRPSNTDOEOXGAA-BHDPWAOGSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-20(2)8-7-16(27)9-14(20)11-23-19-24-12-17(26(28)29)18(25-19)22-10-13-3-5-15(21)6-4-13/h12-16,27H,3-11,21H2,1-2H3,(H2,22,23,24,25)/t13?,14-,15?,16+/m0/s1.
What are the key properties of cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol?
cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 406.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 59845667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).