4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine

C19H23BrN4 — CID 112885613

IUPAC4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(NCCC3=CCCCC3)n2)cc1Br
InChIInChI=1S/C19H23BrN4/c1-14-7-8-16(13-17(14)20)23-18-10-12-22-19(24-18)21-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H2,21,22,23,24)
InChIKeyMHCXXZMCKDDEIJ-UHFFFAOYSA-N
MW387.33 g/mol
LogP5.59
Rot. Bonds6

About 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine

4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112885613) has the molecular formula C19H23BrN4 and a molecular weight of 387.33 g/mol. Its IUPAC name is 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID112885613
Molecular FormulaC19H23BrN4
Molecular Weight387.33 g/mol
Exact Mass386.11
IUPAC Name4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2ccnc(NCCC3=CCCCC3)n2)cc1Br
InChIInChI=1S/C19H23BrN4/c1-14-7-8-16(13-17(14)20)23-18-10-12-22-19(24-18)21-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H2,21,22,23,24)
InChIKeyMHCXXZMCKDDEIJ-UHFFFAOYSA-N
XLogP5.59
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.33
LogP ≤ 55.59
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-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885606
4-N-(2-bromophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885642
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112885641
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887204
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-(2,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112885451
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112885370
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112885458
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-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112885608
4-N-(3-bromo-4-methylphenyl)-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892590
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine
CID 112885469

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine (CID 112885613) is 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine is Cc1ccc(Nc2ccnc(NCCC3=CCCCC3)n2)cc1Br.
What is the InChIKey of 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is MHCXXZMCKDDEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4/c1-14-7-8-16(13-17(14)20)23-18-10-12-22-19(24-18)21-11-9-15-5-3-2-4-6-15/h5,7-8,10,12-13H,2-4,6,9,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine?
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 387.33 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-methylphenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112885613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).