4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol

C13H18ClN3O — CID 86637349

IUPAC4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
SMILESCCC(CC)Nc1nc(Cl)ncc1C#CC(C)O
InChIInChI=1S/C13H18ClN3O/c1-4-11(5-2)16-12-10(7-6-9(3)18)8-15-13(14)17-12/h8-9,11,18H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyGTPBCPAHXKMYPJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.46
Rot. Bonds4

About 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol

4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol (PubChem CID 86637349) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
PubChem CID86637349
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
SMILESCCC(CC)Nc1nc(Cl)ncc1C#CC(C)O
InChIInChI=1S/C13H18ClN3O/c1-4-11(5-2)16-12-10(7-6-9(3)18)8-15-13(14)17-12/h8-9,11,18H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyGTPBCPAHXKMYPJ-UHFFFAOYSA-N
XLogP2.46
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-N-pentan-3-ylpyrimidine-4,5-diamine
CID 58016005
2-chloro-5-(diethoxymethyl)-N-pentan-3-ylpyrimidin-4-amine
CID 88863966
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
CID 146574501
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
CID 158502573
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
CID 146574503
2-chloro-4-(ethylamino)pyrimidine-5-carbonitrile
CID 22390612
2-chloro-5-methyl-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 79075572
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
2-chloro-N-hex-1-yn-3-yl-5-methylpyrimidin-4-amine
CID 106232841
2-chloro-5-fluoro-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 79081841
5-iodo-N-pentan-3-ylpyrimidin-4-amine
CID 65417577
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol?
The IUPAC name of 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol (CID 86637349) is 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol.
What is the SMILES notation for 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol?
The canonical SMILES for 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol is CCC(CC)Nc1nc(Cl)ncc1C#CC(C)O.
What is the InChIKey of 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol?
The InChIKey is GTPBCPAHXKMYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-4-11(5-2)16-12-10(7-6-9(3)18)8-15-13(14)17-12/h8-9,11,18H,4-5H2,1-3H3,(H,15,16,17).
What are the key properties of 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol?
4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol has a molecular weight of 267.76 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol is sourced from PubChem (CID 86637349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).