6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine

C12H16ClN3 — CID 106232756

IUPAC6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine
SMILESC#CC(CC)Nc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C12H16ClN3/c1-5-9(6-2)14-11-7-10(13)15-12(16-11)8(3)4/h1,7-9H,6H2,2-4H3,(H,14,15,16)
InChIKeySULZHFPWWLIZTO-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.08
Rot. Bonds4

About 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine

6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 106232756) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine
PubChem CID106232756
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine
SMILESC#CC(CC)Nc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C12H16ClN3/c1-5-9(6-2)14-11-7-10(13)15-12(16-11)8(3)4/h1,7-9H,6H2,2-4H3,(H,14,15,16)
InChIKeySULZHFPWWLIZTO-UHFFFAOYSA-N
XLogP3.08
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-pent-1-yn-3-ylpyridin-2-amine
CID 106232727
6-chloro-N-(1-ethoxypropan-2-yl)-2-propan-2-ylpyrimidin-4-amine
CID 80953961
6-chloro-2-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 106282777
6-chloro-N-(1-cyclopropylethyl)-2-propan-2-ylpyrimidin-4-amine
CID 80954067
6-chloro-N-hex-5-yn-3-yl-2-methylpyrimidin-4-amine
CID 103703612
6-chloro-2-propan-2-yl-N-(1-pyridin-4-ylethyl)pyrimidin-4-amine
CID 80953990
2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-N-methylpropanamide
CID 80953864
6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine
CID 114161658
N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
CID 106196464
2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 80953144
6-chloro-N-(2-ethoxyethyl)-2-propan-2-ylpyrimidin-4-amine
CID 80954148
6-N-ethyl-4-N-pentan-3-yl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955647

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine (CID 106232756) is 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine is C#CC(CC)Nc1cc(Cl)nc(C(C)C)n1.
What is the InChIKey of 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is SULZHFPWWLIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-5-9(6-2)14-11-7-10(13)15-12(16-11)8(3)4/h1,7-9H,6H2,2-4H3,(H,14,15,16).
What are the key properties of 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine?
6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 237.73 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106232756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).