3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea

C20H31N5O2 — CID 42714274

IUPAC3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
SMILESCCCCNC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1C
InChIInChI=1S/C20H31N5O2/c1-6-7-12-21-20(27)25(14-13-23(3)4)15(2)18-22-17-11-9-8-10-16(17)19(26)24(18)5/h8-11,15H,6-7,12-14H2,1-5H3,(H,21,27)
InChIKeyBKSAIWJEERFRQU-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.37
Rot. Bonds8

About 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea

3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea (PubChem CID 42714274) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
PubChem CID42714274
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
SMILESCCCCNC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1C
InChIInChI=1S/C20H31N5O2/c1-6-7-12-21-20(27)25(14-13-23(3)4)15(2)18-22-17-11-9-8-10-16(17)19(26)24(18)5/h8-11,15H,6-7,12-14H2,1-5H3,(H,21,27)
InChIKeyBKSAIWJEERFRQU-UHFFFAOYSA-N
XLogP2.37
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42714279
N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-propylhexanamide
CID 42711556
N-hexyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]heptanamide
CID 42711596
N-butyl-4-chloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42711515
(2R)-N-butyl-2-ethyl-N-[(1R)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]hexanamide
CID 7361866
N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-phenoxyacetamide
CID 42711517
(E)-N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 42711527
3-benzyl-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 42713300
1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42715578
N-benzyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]propanamide
CID 42711039
3-(2,3-dichlorophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-propylurea
CID 42712752
N-[2-(dimethylamino)ethyl]-N-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]pentanamide
CID 42721442

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea?
The IUPAC name of 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea (CID 42714274) is 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea.
What is the SMILES notation for 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea?
The canonical SMILES for 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea is CCCCNC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1C.
What is the InChIKey of 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea?
The InChIKey is BKSAIWJEERFRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-6-7-12-21-20(27)25(14-13-23(3)4)15(2)18-22-17-11-9-8-10-16(17)19(26)24(18)5/h8-11,15H,6-7,12-14H2,1-5H3,(H,21,27).
What are the key properties of 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea?
3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea has a molecular weight of 373.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[2-(dimethylamino)ethyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 42714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).