2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine

C17H18ClN3O2 — CID 158502573

IUPAC2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
SMILESCCOC(C#Cc1cnc(Cl)nc1Nc1ccccc1)OCC
InChIInChI=1S/C17H18ClN3O2/c1-3-22-15(23-4-2)11-10-13-12-19-17(18)21-16(13)20-14-8-6-5-7-9-14/h5-9,12,15H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyHKBOBGQIANNMPF-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.62
Rot. Bonds6

About 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine

2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine (PubChem CID 158502573) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
PubChem CID158502573
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
SMILESCCOC(C#Cc1cnc(Cl)nc1Nc1ccccc1)OCC
InChIInChI=1S/C17H18ClN3O2/c1-3-22-15(23-4-2)11-10-13-12-19-17(18)21-16(13)20-14-8-6-5-7-9-14/h5-9,12,15H,3-4H2,1-2H3,(H,19,20,21)
InChIKeyHKBOBGQIANNMPF-UHFFFAOYSA-N
XLogP3.62
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.62
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

[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
CID 146574503
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
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
CID 146574501
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969
2-chloro-4-(4-methoxyanilino)pyrimidine-5-carbonitrile
CID 146277764
2-chloro-N-phenyl-5-(2-phenylethyl)pyrimidin-4-amine
CID 18186489
4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
CID 86637349
2-chloro-5-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 59174493
N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-chloro-5-[2-(2-nitro-3-pyridinyl)ethynyl]pyrimidin-4-amine
CID 177316186
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
2,5-dichloro-N-(2-ethoxyphenyl)pyrimidin-4-amine
CID 79632163
2-chloro-5-fluoro-N-(4-phenylphenyl)pyrimidin-4-amine
CID 79080683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine?
The IUPAC name of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine (CID 158502573) is 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine is CCOC(C#Cc1cnc(Cl)nc1Nc1ccccc1)OCC.
What is the InChIKey of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine?
The InChIKey is HKBOBGQIANNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-3-22-15(23-4-2)11-10-13-12-19-17(18)21-16(13)20-14-8-6-5-7-9-14/h5-9,12,15H,3-4H2,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine?
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine has a molecular weight of 331.80 g/mol, XLogP of 3.62, 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-phenylpyrimidin-4-amine is sourced from PubChem (CID 158502573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).