2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine

C18H24ClN3O2 — CID 154971249

IUPAC2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
SMILESCCOC(C#Cc1cnc(Cl)nc1NC12CC([C@H]1C)[C@H]2C)OCC
InChIInChI=1S/C18H24ClN3O2/c1-5-23-15(24-6-2)8-7-13-10-20-17(19)21-16(13)22-18-9-14(11(18)3)12(18)4/h10-12,14-15H,5-6,9H2,1-4H3,(H,20,21,22)/t11-,12-,14?,18?/m1/s1
InChIKeySPHFQKBQWAACOD-CQXCOZAKSA-N
MW349.86 g/mol
LogP3.34
Rot. Bonds6

About 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine

2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine (PubChem CID 154971249) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
PubChem CID154971249
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
SMILESCCOC(C#Cc1cnc(Cl)nc1NC12CC([C@H]1C)[C@H]2C)OCC
InChIInChI=1S/C18H24ClN3O2/c1-5-23-15(24-6-2)8-7-13-10-20-17(19)21-16(13)22-18-9-14(11(18)3)12(18)4/h10-12,14-15H,5-6,9H2,1-4H3,(H,20,21,22)/t11-,12-,14?,18?/m1/s1
InChIKeySPHFQKBQWAACOD-CQXCOZAKSA-N
XLogP3.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
CID 158502573
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
CID 146574501
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
CID 146574503
4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
CID 86637349
4-[2-chloro-4-[(1-formylcyclohexyl)amino]pyrimidin-5-yl]but-3-yn-2-ylcarbamic acid
CID 155169313
2-chloro-5-(diethoxymethyl)-N-pentan-3-ylpyrimidin-4-amine
CID 88863966
2-chloro-4-(ethylamino)pyrimidine-5-carbonitrile
CID 22390612
1-[[2-chloro-5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amino]cyclohexane-1-carbaldehyde
CID 165172623
2-chloro-5-[(E)-2-ethoxyethenyl]-N-(3-tricyclo[3.1.0.01,3]hexanyl)pyrimidin-4-amine
CID 89027521
tert-butyl N-[3-[2-chloro-4-[[1-(hydroxymethyl)cyclohexyl]amino]pyrimidin-5-yl]prop-2-ynyl]carbamate
CID 162360184

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine (CID 154971249) is 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine is CCOC(C#Cc1cnc(Cl)nc1NC12CC([C@H]1C)[C@H]2C)OCC.
What is the InChIKey of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
The InChIKey is SPHFQKBQWAACOD-CQXCOZAKSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-5-23-15(24-6-2)8-7-13-10-20-17(19)21-16(13)22-18-9-14(11(18)3)12(18)4/h10-12,14-15H,5-6,9H2,1-4H3,(H,20,21,22)/t11-,12-,14?,18?/m1/s1.
What are the key properties of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine?
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine has a molecular weight of 349.86 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine is sourced from PubChem (CID 154971249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).