6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine

C16H20ClN5 — CID 100854268

IUPAC6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](Nc2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C16H20ClN5/c1-11(12-5-3-2-4-6-12)22-8-7-13(10-22)19-15-9-14(17)20-16(18)21-15/h2-6,9,11,13H,7-8,10H2,1H3,(H3,18,19,20,21)/t11-,13+/m0/s1
InChIKeyTUZQRVHTIXASSK-WCQYABFASA-N
MW317.82 g/mol
LogP2.96
Rot. Bonds4

About 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine

6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 100854268) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
PubChem CID100854268
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](Nc2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C16H20ClN5/c1-11(12-5-3-2-4-6-12)22-8-7-13(10-22)19-15-9-14(17)20-16(18)21-15/h2-6,9,11,13H,7-8,10H2,1H3,(H3,18,19,20,21)/t11-,13+/m0/s1
InChIKeyTUZQRVHTIXASSK-WCQYABFASA-N
XLogP2.96
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine (CID 100854268) is 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine is C[C@@H](c1ccccc1)N1CC[C@@H](Nc2cc(Cl)nc(N)n2)C1.
What is the InChIKey of 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is TUZQRVHTIXASSK-WCQYABFASA-N. The full InChI is InChI=1S/C16H20ClN5/c1-11(12-5-3-2-4-6-12)22-8-7-13(10-22)19-15-9-14(17)20-16(18)21-15/h2-6,9,11,13H,7-8,10H2,1H3,(H3,18,19,20,21)/t11-,13+/m0/s1.
What are the key properties of 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 317.82 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 100854268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).