8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine

C21H29BrN4 — CID 135382723

IUPAC8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine
SMILESCC1CCC(CNc2nc(NC(C)C3CC3)c3cccc(Br)c3n2)CC1
InChIInChI=1S/C21H29BrN4/c1-13-6-8-15(9-7-13)12-23-21-25-19-17(4-3-5-18(19)22)20(26-21)24-14(2)16-10-11-16/h3-5,13-16H,6-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyWOXHLPWTOMQHTJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP5.84
Rot. Bonds6

About 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine

8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine (PubChem CID 135382723) has the molecular formula C21H29BrN4 and a molecular weight of 417.40 g/mol. Its IUPAC name is 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine
PubChem CID135382723
Molecular FormulaC21H29BrN4
Molecular Weight417.40 g/mol
Exact Mass416.16
IUPAC Name8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine
SMILESCC1CCC(CNc2nc(NC(C)C3CC3)c3cccc(Br)c3n2)CC1
InChIInChI=1S/C21H29BrN4/c1-13-6-8-15(9-7-13)12-23-21-25-19-17(4-3-5-18(19)22)20(26-21)24-14(2)16-10-11-16/h3-5,13-16H,6-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyWOXHLPWTOMQHTJ-UHFFFAOYSA-N
XLogP5.84
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

8-bromo-2-N-(cyclobutylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046233
8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046229
8-bromo-2-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046228
2-N-(cyclopentylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 142474384
2-N-(cycloheptylmethyl)-4-N-(1-cyclopropylethyl)quinazoline-2,4-diamine
CID 164754230
8-(2-aminoethyl)-2-N-(cyclohexylmethyl)-4-N-(dicyclopropylmethyl)quinazoline-2,4-diamine
CID 142474370
2-N-(1-cyclopropylethyl)-4-N-(cyclopropylmethyl)-6-pyridin-4-yl-1,3,5-triazine-2,4-diamine
CID 146258694
[3-[4-[[(1R)-1-cyclopropylethyl]amino]-6-(cyclopropylmethylamino)-1,3,5-triazin-2-yl]phenyl]methanol
CID 126624883
6-(4-chlorophenyl)-2-N-(1-cyclopropylethyl)-4-N-(cyclopropylmethyl)-1,3,5-triazine-2,4-diamine
CID 146258692
3-bromo-2-methyl-N-[(4-methylcyclohexyl)methyl]aniline
CID 107629684
2-N-[(2-chloro-3-methylphenyl)methyl]-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 162040458
5-bromo-2-hydrazinyl-N-[(4-methylcyclohexyl)methyl]pyrimidin-4-amine
CID 80914415

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine (CID 135382723) is 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine is CC1CCC(CNc2nc(NC(C)C3CC3)c3cccc(Br)c3n2)CC1.
What is the InChIKey of 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine?
The InChIKey is WOXHLPWTOMQHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4/c1-13-6-8-15(9-7-13)12-23-21-25-19-17(4-3-5-18(19)22)20(26-21)24-14(2)16-10-11-16/h3-5,13-16H,6-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine?
8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine has a molecular weight of 417.40 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-N-(1-cyclopropylethyl)-2-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 135382723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).