6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

C15H17ClN4 — CID 133276601

IUPAC6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCN(CCc1ccccc1)c1cc(Cl)nc(N)n1
InChIInChI=1S/C15H17ClN4/c1-2-9-20(10-8-12-6-4-3-5-7-12)14-11-13(16)18-15(17)19-14/h2-7,11H,1,8-10H2,(H2,17,18,19)
InChIKeySFYZXHUOAXLTTM-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.95
Rot. Bonds6

About 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine

6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 133276601) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID133276601
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCN(CCc1ccccc1)c1cc(Cl)nc(N)n1
InChIInChI=1S/C15H17ClN4/c1-2-9-20(10-8-12-6-4-3-5-7-12)14-11-13(16)18-15(17)19-14/h2-7,11H,1,8-10H2,(H2,17,18,19)
InChIKeySFYZXHUOAXLTTM-UHFFFAOYSA-N
XLogP2.95
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 133276601) is 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCN(CCc1ccccc1)c1cc(Cl)nc(N)n1.
What is the InChIKey of 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is SFYZXHUOAXLTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-9-20(10-8-12-6-4-3-5-7-12)14-11-13(16)18-15(17)19-14/h2-7,11H,1,8-10H2,(H2,17,18,19).
What are the key properties of 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine?
6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 288.78 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(2-phenylethyl)-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 133276601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).