N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine

C22H37N5S — CID 142228536

IUPACN-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCCCCSNC.CN(C)c1nc(NCC2CCCCC2)nc2ccccc12
InChIInChI=1S/C17H24N4.C5H13NS/c1-21(2)16-14-10-6-7-11-15(14)19-17(20-16)18-12-13-8-4-3-5-9-13;1-3-4-5-7-6-2/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19,20);6H,3-5H2,1-2H3
InChIKeyIAVLJLIWQFGDBD-UHFFFAOYSA-N
MW403.64 g/mol
LogP5.34
Rot. Bonds8

About N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine

N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine (PubChem CID 142228536) has the molecular formula C22H37N5S and a molecular weight of 403.64 g/mol. Its IUPAC name is N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine.

Molecular Properties

Compound NameN-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
PubChem CID142228536
Molecular FormulaC22H37N5S
Molecular Weight403.64 g/mol
Exact Mass403.28
IUPAC NameN-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
SMILESCCCCSNC.CN(C)c1nc(NCC2CCCCC2)nc2ccccc12
InChIInChI=1S/C17H24N4.C5H13NS/c1-21(2)16-14-10-6-7-11-15(14)19-17(20-16)18-12-13-8-4-3-5-9-13;1-3-4-5-7-6-2/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19,20);6H,3-5H2,1-2H3
InChIKeyIAVLJLIWQFGDBD-UHFFFAOYSA-N
XLogP5.34
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine;N-[4-methyl-5-(methylaminosulfanyl)-1,3-thiazol-2-yl]acetamide
CID 142229535
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752
4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142230861
2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228403
4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 68850271
4-N,4-N-dimethyl-2-N-[[4-[[(5-methyl-2,3-dihydro-1H-imidazol-4-yl)methylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142229651
4-N,4-N-dimethyl-2-N-propylquinazoline-2,4-diamine
CID 80765400
5-bromo-6-chloro-N-methylpyridine-3-sulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228889
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490
N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine
CID 142230606

Frequently Asked Questions

What is the IUPAC name of N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
The IUPAC name of N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine (CID 142228536) is N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine.
What is the SMILES notation for N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
The canonical SMILES for N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine is CCCCSNC.CN(C)c1nc(NCC2CCCCC2)nc2ccccc12.
What is the InChIKey of N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
The InChIKey is IAVLJLIWQFGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4.C5H13NS/c1-21(2)16-14-10-6-7-11-15(14)19-17(20-16)18-12-13-8-4-3-5-9-13;1-3-4-5-7-6-2/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19,20);6H,3-5H2,1-2H3.
What are the key properties of N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine?
N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine has a molecular weight of 403.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142228536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).