4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine

C16H15ClN6 — CID 16911051

IUPAC4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(Cl)cc2C)c2nccnc2n1
InChIInChI=1S/C16H15ClN6/c1-3-6-20-16-22-14-13(18-7-8-19-14)15(23-16)21-12-5-4-11(17)9-10(12)2/h3-5,7-9H,1,6H2,2H3,(H2,19,20,21,22,23)
InChIKeyKQZWTJJYDAKMQW-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.72
Rot. Bonds5

About 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine

4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine (PubChem CID 16911051) has the molecular formula C16H15ClN6 and a molecular weight of 326.79 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
PubChem CID16911051
Molecular FormulaC16H15ClN6
Molecular Weight326.79 g/mol
Exact Mass326.10
IUPAC Name4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(Cl)cc2C)c2nccnc2n1
InChIInChI=1S/C16H15ClN6/c1-3-6-20-16-22-14-13(18-7-8-19-14)15(23-16)21-12-5-4-11(17)9-10(12)2/h3-5,7-9H,1,6H2,2H3,(H2,19,20,21,22,23)
InChIKeyKQZWTJJYDAKMQW-UHFFFAOYSA-N
XLogP3.72
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,4-dimethylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16910921
2-N,4-N-bis(4-chloro-2-methylphenyl)pteridine-2,4-diamine
CID 16911093
4-N-(4-chloro-2-methylphenyl)-2-N-(2-methylpropyl)pteridine-2,4-diamine
CID 16911069
1-[[4-(4-chloro-2-methylanilino)pteridin-2-yl]amino]propan-2-ol
CID 16911072
4-N-(4-chloro-2-methylphenyl)-2-N-(3-chlorophenyl)pteridine-2,4-diamine
CID 16911080
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16911060
4-N-(4-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16910744
4-N-(3-chloro-4-methylphenyl)-2-N-(4-chloro-2-methylphenyl)pteridine-2,4-diamine
CID 16911159
4-N-(4-chloro-2-methylphenyl)-2-N-(3-methoxyphenyl)pteridine-2,4-diamine
CID 16911086
N-(4-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpteridin-4-amine
CID 16911025
4-N-(2,5-dimethylphenyl)-2-N-ethylpteridine-2,4-diamine
CID 16910978
6-chloro-2-N-(5-chloro-2-methoxyphenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3152649

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine (CID 16911051) is 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine is C=CCNc1nc(Nc2ccc(Cl)cc2C)c2nccnc2n1.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine?
The InChIKey is KQZWTJJYDAKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6/c1-3-6-20-16-22-14-13(18-7-8-19-14)15(23-16)21-12-5-4-11(17)9-10(12)2/h3-5,7-9H,1,6H2,2H3,(H2,19,20,21,22,23).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine?
4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine has a molecular weight of 326.79 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine is sourced from PubChem (CID 16911051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).