8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine

C20H27BrN4 — CID 155046229

IUPAC8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(NCC2CCCCC2)nc2c(Br)cccc12)C1CC1
InChIInChI=1S/C20H27BrN4/c1-13(15-10-11-15)23-19-16-8-5-9-17(21)18(16)24-20(25-19)22-12-14-6-3-2-4-7-14/h5,8-9,13-15H,2-4,6-7,10-12H2,1H3,(H2,22,23,24,25)/t13-/m1/s1
InChIKeyVELMRWHNVMGKOL-CYBMUJFWSA-N
MW403.37 g/mol
LogP5.59
Rot. Bonds6

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

8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine (PubChem CID 155046229) has the molecular formula C20H27BrN4 and a molecular weight of 403.37 g/mol. Its IUPAC name is 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
PubChem CID155046229
Molecular FormulaC20H27BrN4
Molecular Weight403.37 g/mol
Exact Mass402.14
IUPAC Name8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
SMILESC[C@@H](Nc1nc(NCC2CCCCC2)nc2c(Br)cccc12)C1CC1
InChIInChI=1S/C20H27BrN4/c1-13(15-10-11-15)23-19-16-8-5-9-17(21)18(16)24-20(25-19)22-12-14-6-3-2-4-7-14/h5,8-9,13-15H,2-4,6-7,10-12H2,1H3,(H2,22,23,24,25)/t13-/m1/s1
InChIKeyVELMRWHNVMGKOL-CYBMUJFWSA-N
XLogP5.59
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.37
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The IUPAC name of 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine (CID 155046229) is 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The canonical SMILES for 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine is C[C@@H](Nc1nc(NCC2CCCCC2)nc2c(Br)cccc12)C1CC1.
What is the InChIKey of 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
The InChIKey is VELMRWHNVMGKOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27BrN4/c1-13(15-10-11-15)23-19-16-8-5-9-17(21)18(16)24-20(25-19)22-12-14-6-3-2-4-7-14/h5,8-9,13-15H,2-4,6-7,10-12H2,1H3,(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine?
8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine has a molecular weight of 403.37 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 8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 155046229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).