6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine

C12H21ClN4O — CID 82459227

IUPAC6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine
SMILESCCOCCCNc1nc(C(C)C)nc(Cl)c1N
InChIInChI=1S/C12H21ClN4O/c1-4-18-7-5-6-15-12-9(14)10(13)16-11(17-12)8(2)3/h8H,4-7,14H2,1-3H3,(H,15,16,17)
InChIKeyBVCVFTYDUYLKCH-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.67
Rot. Bonds7

About 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine

6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine (PubChem CID 82459227) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine
PubChem CID82459227
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine
SMILESCCOCCCNc1nc(C(C)C)nc(Cl)c1N
InChIInChI=1S/C12H21ClN4O/c1-4-18-7-5-6-15-12-9(14)10(13)16-11(17-12)8(2)3/h8H,4-7,14H2,1-3H3,(H,15,16,17)
InChIKeyBVCVFTYDUYLKCH-UHFFFAOYSA-N
XLogP2.67
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine 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

4-N-(2-ethoxyethyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80994078
4-N-(3-ethoxypropyl)-2-methyl-6-(2-methylpropoxy)pyrimidine-4,5-diamine
CID 82455515
4-N-(3-ethoxypropyl)-2-ethyl-6-(2-methylpropoxy)pyrimidine-4,5-diamine
CID 82455728
N-(3-ethoxypropyl)-6-methoxy-2-propan-2-ylpyrimidin-4-amine
CID 82453767
6-methoxy-4-N-pentyl-2-propan-2-ylpyrimidine-4,5-diamine
CID 82455832
4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine
CID 43808242
6-chloro-N-hexyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80978049
6-N,5-dimethyl-2-propan-2-yl-4-N-(3-propoxypropyl)pyrimidine-4,6-diamine
CID 82946495
6-ethoxy-4-N-(3-ethoxypropyl)-2-propylpyrimidine-4,5-diamine
CID 82456045
3,5-dichloro-6-N-(3-ethoxypropyl)-2-N-methylpyridine-2,6-diamine
CID 102755734
6-chloro-2-N-(3-ethoxypropyl)-1,3,5-triazine-2,4-diamine
CID 80772319
6-butoxy-4-N-(3-methylbutyl)-2-propan-2-ylpyrimidine-4,5-diamine
CID 82455942

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine (CID 82459227) is 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine is CCOCCCNc1nc(C(C)C)nc(Cl)c1N.
What is the InChIKey of 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine?
The InChIKey is BVCVFTYDUYLKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-4-18-7-5-6-15-12-9(14)10(13)16-11(17-12)8(2)3/h8H,4-7,14H2,1-3H3,(H,15,16,17).
What are the key properties of 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine?
6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine has a molecular weight of 272.78 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(3-ethoxypropyl)-2-propan-2-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 82459227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).