1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one

C24H29N5O — CID 144839487

IUPAC1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one
SMILESCCCCNc1nc(Cn2c(=O)n(C(C)CC)c3ccccc32)nc2ccccc12
InChIInChI=1S/C24H29N5O/c1-4-6-15-25-23-18-11-7-8-12-19(18)26-22(27-23)16-28-20-13-9-10-14-21(20)29(24(28)30)17(3)5-2/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,26,27)
InChIKeyKSMSWTIPTFVZST-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.98
Rot. Bonds8

About 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one

1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one (PubChem CID 144839487) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one
PubChem CID144839487
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one
SMILESCCCCNc1nc(Cn2c(=O)n(C(C)CC)c3ccccc32)nc2ccccc12
InChIInChI=1S/C24H29N5O/c1-4-6-15-25-23-18-11-7-8-12-19(18)26-22(27-23)16-28-20-13-9-10-14-21(20)29(24(28)30)17(3)5-2/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,26,27)
InChIKeyKSMSWTIPTFVZST-UHFFFAOYSA-N
XLogP4.98
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-methylpentyl)quinazoline-2,4-diamine
CID 80831388
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21004111
3-[(2R)-butan-2-yl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinazoline-2,4-dione
CID 30850022
2-N-ethyl-4-N-(4-methylpentyl)quinazoline-2,4-diamine
CID 80831170
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
CID 89386434
CID 89386434
N-methyl-2-[[2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]quinazolin-4-yl]amino]acetamide
CID 122551894
2-(butylamino)-1-methylquinazolin-4-one
CID 10513705
4-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]butanoic acid;hydrochloride
CID 20982620

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one (CID 144839487) is 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one is CCCCNc1nc(Cn2c(=O)n(C(C)CC)c3ccccc32)nc2ccccc12.
What is the InChIKey of 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one?
The InChIKey is KSMSWTIPTFVZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-4-6-15-25-23-18-11-7-8-12-19(18)26-22(27-23)16-28-20-13-9-10-14-21(20)29(24(28)30)17(3)5-2/h7-14,17H,4-6,15-16H2,1-3H3,(H,25,26,27).
What are the key properties of 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one?
1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one has a molecular weight of 403.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[4-(butylamino)quinazolin-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 144839487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).