N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine

C23H30BrN5S — CID 142231487

IUPACN-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine
SMILESCNSc1ccccc1Br.CNc1nc(NCC2CCCCC2)nc2ccccc12
InChIInChI=1S/C16H22N4.C7H8BrNS/c1-17-15-13-9-5-6-10-14(13)19-16(20-15)18-11-12-7-3-2-4-8-12;1-9-10-7-5-3-2-4-6(7)8/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H2,17,18,19,20);2-5,9H,1H3
InChIKeyPCWORBPQAXLYON-UHFFFAOYSA-N
MW488.50 g/mol
LogP6.34
Rot. Bonds6

About N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine

N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine (PubChem CID 142231487) has the molecular formula C23H30BrN5S and a molecular weight of 488.50 g/mol. Its IUPAC name is N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound NameN-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine
PubChem CID142231487
Molecular FormulaC23H30BrN5S
Molecular Weight488.50 g/mol
Exact Mass487.14
IUPAC NameN-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine
SMILESCNSc1ccccc1Br.CNc1nc(NCC2CCCCC2)nc2ccccc12
InChIInChI=1S/C16H22N4.C7H8BrNS/c1-17-15-13-9-5-6-10-14(13)19-16(20-15)18-11-12-7-3-2-4-8-12;1-9-10-7-5-3-2-4-6(7)8/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H2,17,18,19,20);2-5,9H,1H3
InChIKeyPCWORBPQAXLYON-UHFFFAOYSA-N
XLogP6.34
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(cyclopentylmethyl)-2-N-methylquinazoline-2,4-diamine
CID 80783719
2-N-(cycloheptylmethyl)-4-N-(1-cyclopropylethyl)quinazoline-2,4-diamine
CID 164754230
2-N-(cyclopentylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 142474384
4-N-(cyclopropylmethyl)-2-N-ethylquinazoline-2,4-diamine
CID 80770778
8-bromo-2-N-(cyclohexylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046229
N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228536
3-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138447
2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine;N-[4-methyl-5-(methylaminosulfanyl)-1,3-thiazol-2-yl]acetamide
CID 142229535
4-N-methyl-2-N-propan-2-ylquinazoline-2,4-diamine
CID 90676298
2-N-methyl-4-N-[(2-methylcyclohexyl)methyl]quinazoline-2,4-diamine
CID 80791505
8-bromo-2-N-(cyclobutylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 155046233
4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine?
The IUPAC name of N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine (CID 142231487) is N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine?
The canonical SMILES for N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine is CNSc1ccccc1Br.CNc1nc(NCC2CCCCC2)nc2ccccc12.
What is the InChIKey of N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine?
The InChIKey is PCWORBPQAXLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4.C7H8BrNS/c1-17-15-13-9-5-6-10-14(13)19-16(20-15)18-11-12-7-3-2-4-8-12;1-9-10-7-5-3-2-4-6(7)8/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H2,17,18,19,20);2-5,9H,1H3.
What are the key properties of N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine?
N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine has a molecular weight of 488.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)sulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 142231487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).