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

C21H23ClN6 — CID 16911060

IUPAC4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1nc(NCCC2=CCCCC2)nc2nccnc12
InChIInChI=1S/C21H23ClN6/c1-14-13-16(22)7-8-17(14)26-20-18-19(24-12-11-23-18)27-21(28-20)25-10-9-15-5-3-2-4-6-15/h5,7-8,11-13H,2-4,6,9-10H2,1H3,(H2,24,25,26,27,28)
InChIKeySUBPGCGZZACZLP-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.43
Rot. Bonds6

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

4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine (PubChem CID 16911060) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
PubChem CID16911060
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1nc(NCCC2=CCCCC2)nc2nccnc12
InChIInChI=1S/C21H23ClN6/c1-14-13-16(22)7-8-17(14)26-20-18-19(24-12-11-23-18)27-21(28-20)25-10-9-15-5-3-2-4-6-15/h5,7-8,11-13H,2-4,6,9-10H2,1H3,(H2,24,25,26,27,28)
InChIKeySUBPGCGZZACZLP-UHFFFAOYSA-N
XLogP5.43
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.43
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-(4-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine
CID 16910687
4-N-(4-chloro-2-methylphenyl)-2-N-prop-2-enylpteridine-2,4-diamine
CID 16911051
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885469
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-methylpropyl)pteridine-2,4-diamine
CID 16911069
N-(4-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carboxamide
CID 109299408
4-N-(4-chloro-2-methylphenyl)-2-N-(3-chlorophenyl)pteridine-2,4-diamine
CID 16911080
4-N-(3-chloro-4-methylphenyl)-2-N-(4-chloro-2-methylphenyl)pteridine-2,4-diamine
CID 16911159
N-(4-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpteridin-4-amine
CID 16911025
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
4-N-(4-chloro-2-methylphenyl)-2-N-(3-methoxyphenyl)pteridine-2,4-diamine
CID 16911086
4-N-(2,5-dimethylphenyl)-2-N-ethylpteridine-2,4-diamine
CID 16910978

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine (CID 16911060) is 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine is Cc1cc(Cl)ccc1Nc1nc(NCCC2=CCCCC2)nc2nccnc12.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
The InChIKey is SUBPGCGZZACZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-14-13-16(22)7-8-17(14)26-20-18-19(24-12-11-23-18)27-21(28-20)25-10-9-15-5-3-2-4-6-15/h5,7-8,11-13H,2-4,6,9-10H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine?
4-N-(4-chloro-2-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine has a molecular weight of 394.91 g/mol, XLogP of 5.43, 6 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-[2-(cyclohexen-1-yl)ethyl]pteridine-2,4-diamine is sourced from PubChem (CID 16911060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).