4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine

C32H38N6O4Si — CID 140645004

IUPAC4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ncccc1Nc1ncc([N+](=O)[O-])c(N[C@H]2CCCC[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1
InChIInChI=1S/C32H38N6O4Si/c1-32(2,3)43(23-14-7-5-8-15-23,24-16-9-6-10-17-24)42-28-20-12-11-18-25(28)35-29-27(38(39)40)22-34-31(37-29)36-26-19-13-21-33-30(26)41-4/h5-10,13-17,19,21-22,25,28H,11-12,18,20H2,1-4H3,(H2,34,35,36,37)/t25-,28-/m0/s1
InChIKeyCRLDOKDUFXGKFH-LSYYVWMOSA-N
MW598.78 g/mol
LogP5.83
Rot. Bonds10

About 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine

4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 140645004) has the molecular formula C32H38N6O4Si and a molecular weight of 598.78 g/mol. Its IUPAC name is 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
PubChem CID140645004
Molecular FormulaC32H38N6O4Si
Molecular Weight598.78 g/mol
Exact Mass598.27
IUPAC Name4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
SMILESCOc1ncccc1Nc1ncc([N+](=O)[O-])c(N[C@H]2CCCC[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1
InChIInChI=1S/C32H38N6O4Si/c1-32(2,3)43(23-14-7-5-8-15-23,24-16-9-6-10-17-24)42-28-20-12-11-18-25(28)35-29-27(38(39)40)22-34-31(37-29)36-26-19-13-21-33-30(26)41-4/h5-10,13-17,19,21-22,25,28H,11-12,18,20H2,1-4H3,(H2,34,35,36,37)/t25-,28-/m0/s1
InChIKeyCRLDOKDUFXGKFH-LSYYVWMOSA-N
XLogP5.83
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
CID 90218331
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
CID 3615474
4-N-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 21077398
2-methoxy-N-[(1R,2S)-2-methylcyclopentyl]pyridin-3-amine
CID 96923185
N-cyclopentyl-2-methoxypyridin-3-amine
CID 43721756
2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine
CID 71062992
N-(2-ethylcyclohexyl)-2-nitropyridin-3-amine
CID 113224726
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
CID 52948120
2-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 90218239
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
CID 11938982

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine (CID 140645004) is 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine is COc1ncccc1Nc1ncc([N+](=O)[O-])c(N[C@H]2CCCC[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1.
What is the InChIKey of 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is CRLDOKDUFXGKFH-LSYYVWMOSA-N. The full InChI is InChI=1S/C32H38N6O4Si/c1-32(2,3)43(23-14-7-5-8-15-23,24-16-9-6-10-17-24)42-28-20-12-11-18-25(28)35-29-27(38(39)40)22-34-31(37-29)36-26-19-13-21-33-30(26)41-4/h5-10,13-17,19,21-22,25,28H,11-12,18,20H2,1-4H3,(H2,34,35,36,37)/t25-,28-/m0/s1.
What are the key properties of 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine?
4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 598.78 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 140645004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).