4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine

C18H21BrN4 — CID 112885642

IUPAC4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
SMILESBrc1ccccc1Nc1ccnc(NCCC2=CCCCC2)n1
InChIInChI=1S/C18H21BrN4/c19-15-8-4-5-9-16(15)22-17-11-13-21-18(23-17)20-12-10-14-6-2-1-3-7-14/h4-6,8-9,11,13H,1-3,7,10,12H2,(H2,20,21,22,23)
InChIKeyMMLPCRBYZDCCNR-UHFFFAOYSA-N
MW373.30 g/mol
LogP5.29
Rot. Bonds6

About 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine

4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112885642) has the molecular formula C18H21BrN4 and a molecular weight of 373.30 g/mol. Its IUPAC name is 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID112885642
Molecular FormulaC18H21BrN4
Molecular Weight373.30 g/mol
Exact Mass372.09
IUPAC Name4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
SMILESBrc1ccccc1Nc1ccnc(NCCC2=CCCCC2)n1
InChIInChI=1S/C18H21BrN4/c19-15-8-4-5-9-16(15)22-17-11-13-21-18(23-17)20-12-10-14-6-2-1-3-7-14/h4-6,8-9,11,13H,1-3,7,10,12H2,(H2,20,21,22,23)
InChIKeyMMLPCRBYZDCCNR-UHFFFAOYSA-N
XLogP5.29
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112885608
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885613
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112885487
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112885560
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112885539
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885543
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112885542
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112885641
4-N-(2-bromophenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886323
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine (CID 112885642) is 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine is Brc1ccccc1Nc1ccnc(NCCC2=CCCCC2)n1.
What is the InChIKey of 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is MMLPCRBYZDCCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4/c19-15-8-4-5-9-16(15)22-17-11-13-21-18(23-17)20-12-10-14-6-2-1-3-7-14/h4-6,8-9,11,13H,1-3,7,10,12H2,(H2,20,21,22,23).
What are the key properties of 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 373.30 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).