1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea

C18H22ClN5O4 — CID 140969445

IUPAC1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)n1
InChIInChI=1S/C18H22ClN5O4/c1-18(2,3)24(23-15(25)11-6-8-12(19)9-7-11)17(26)22-16-20-13(27-4)10-14(21-16)28-5/h6-10H,1-5H3,(H,23,25)(H,20,21,22,26)
InChIKeyYXQIWAFMTCOQRO-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.12
Rot. Bonds4

About 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea

1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 140969445) has the molecular formula C18H22ClN5O4 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID140969445
Molecular FormulaC18H22ClN5O4
Molecular Weight407.86 g/mol
Exact Mass407.14
IUPAC Name1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)n1
InChIInChI=1S/C18H22ClN5O4/c1-18(2,3)24(23-15(25)11-6-8-12(19)9-7-11)17(26)22-16-20-13(27-4)10-14(21-16)28-5/h6-10H,1-5H3,(H,23,25)(H,20,21,22,26)
InChIKeyYXQIWAFMTCOQRO-UHFFFAOYSA-N
XLogP3.12
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(3-methyl-2-pyridinyl)urea
CID 140969444
N-tert-butyl-N'-(4-chlorobenzoyl)-3-methoxybenzohydrazide
CID 19368031
N-tert-butyl-3,4-dichloro-N'-(4-chlorobenzoyl)benzohydrazide;trihydrochloride
CID 173294617
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
(4-chlorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 708347
2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide
CID 10269459
2-amino-4-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624330
2-amino-5-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624336
N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
CID 141254821
N-(4,6-dimethoxypyrimidin-2-yl)-2-hydroxy-2-methylpropanamide
CID 107626294

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 140969445) is 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)N(NC(=O)c2ccc(Cl)cc2)C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is YXQIWAFMTCOQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4/c1-18(2,3)24(23-15(25)11-6-8-12(19)9-7-11)17(26)22-16-20-13(27-4)10-14(21-16)28-5/h6-10H,1-5H3,(H,23,25)(H,20,21,22,26).
What are the key properties of 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 407.86 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(4-chlorobenzoyl)amino]-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 140969445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).