4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine

C20H21ClN6 — CID 16910687

IUPAC4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
SMILESClc1ccc(Nc2nc(NCCC3=CCCCC3)nc3nccnc23)cc1
InChIInChI=1S/C20H21ClN6/c21-15-6-8-16(9-7-15)25-19-17-18(23-13-12-22-17)26-20(27-19)24-11-10-14-4-2-1-3-5-14/h4,6-9,12-13H,1-3,5,10-11H2,(H2,23,24,25,26,27)
InChIKeyPYRIZGAPOCGDRA-UHFFFAOYSA-N
MW380.88 g/mol
LogP5.12
Rot. Bonds6

About 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine

4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine (PubChem CID 16910687) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
PubChem CID16910687
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
SMILESClc1ccc(Nc2nc(NCCC3=CCCCC3)nc3nccnc23)cc1
InChIInChI=1S/C20H21ClN6/c21-15-6-8-16(9-7-15)25-19-17-18(23-13-12-22-17)26-20(27-19)24-11-10-14-4-2-1-3-5-14/h4,6-9,12-13H,1-3,5,10-11H2,(H2,23,24,25,26,27)
InChIKeyPYRIZGAPOCGDRA-UHFFFAOYSA-N
XLogP5.12
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.88
LogP ≤ 55.12
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

2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-methoxyphenyl)pteridine-2,4-diamine
CID 16910815
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16911060
5-N-(4-chlorophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112943216
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911271
4-N-(3-chloro-4-methylphenyl)-2-N-(2-phenylethyl)pteridine-2,4-diamine
CID 16911130
4-chloro-N-[5-[2-(cyclohexen-1-yl)ethylamino]-2-pyridinyl]benzenesulfonamide
CID 113024995
N-(4-chlorophenyl)-4-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109205612
4-N-(4-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)pteridine-2,4-diamine
CID 51699968
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 4670469
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine (CID 16910687) is 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine is Clc1ccc(Nc2nc(NCCC3=CCCCC3)nc3nccnc23)cc1.
What is the InChIKey of 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
The InChIKey is PYRIZGAPOCGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-15-6-8-16(9-7-15)25-19-17-18(23-13-12-22-17)26-20(27-19)24-11-10-14-4-2-1-3-5-14/h4,6-9,12-13H,1-3,5,10-11H2,(H2,23,24,25,26,27).
What are the key properties of 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine has a molecular weight of 380.88 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine is sourced from PubChem (CID 16910687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).