N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine

C13H22ClN3O — CID 106354270

IUPACN-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine
SMILESCCCOc1ccnc(NC(CCCl)C(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-4-9-18-12-6-8-15-13(17-12)16-11(5-7-14)10(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,16,17)
InChIKeyDXCUYIZSYHHLKC-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.33
Rot. Bonds8

About N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine

N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine (PubChem CID 106354270) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine
PubChem CID106354270
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine
SMILESCCCOc1ccnc(NC(CCCl)C(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-4-9-18-12-6-8-15-13(17-12)16-11(5-7-14)10(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,16,17)
InChIKeyDXCUYIZSYHHLKC-UHFFFAOYSA-N
XLogP3.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-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

3-[(4-propoxypyrimidin-2-yl)amino]butan-1-ol
CID 112638477
N-(3-methylpentan-2-yl)-4-propoxypyrimidin-2-amine
CID 112637141
4-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636105
N-(1-phenylpropan-2-yl)-4-propoxypyrimidin-2-amine
CID 115975024
3-methyl-1-N-(4-propoxypyrimidin-2-yl)butane-1,2-diamine
CID 112638691
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
N-(1-chloropropan-2-yl)-4-ethoxypyrimidin-2-amine
CID 112639273
N-(7-methyloctyl)-4-propoxypyrimidin-2-amine
CID 107816065
N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine
CID 107156240
N-(1-cyclopropylbutan-2-yl)-4-propoxypyrimidin-2-amine
CID 112637766
methyl 3-hydroxy-2-[(4-propoxypyrimidin-2-yl)amino]propanoate
CID 112638932
3-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636245

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine (CID 106354270) is N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine is CCCOc1ccnc(NC(CCCl)C(C)C)n1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine?
The InChIKey is DXCUYIZSYHHLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-9-18-12-6-8-15-13(17-12)16-11(5-7-14)10(2)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,16,17).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine?
N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine is sourced from PubChem (CID 106354270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).