1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea

C20H28N6O3 — CID 74924575

IUPAC1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2NC(=O)CC(C)N2)cc1
InChIInChI=1S/C20H28N6O3/c1-12-10-17(27)24-18(21-12)26-16(11-15(25-26)20(2,3)4)23-19(28)22-13-6-8-14(29-5)9-7-13/h6-9,11-12,18,21H,10H2,1-5H3,(H,24,27)(H2,22,23,28)
InChIKeyVNXXMEFBDGQLRA-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.79
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea (PubChem CID 74924575) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
PubChem CID74924575
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2NC(=O)CC(C)N2)cc1
InChIInChI=1S/C20H28N6O3/c1-12-10-17(27)24-18(21-12)26-16(11-15(25-26)20(2,3)4)23-19(28)22-13-6-8-14(29-5)9-7-13/h6-9,11-12,18,21H,10H2,1-5H3,(H,24,27)(H2,22,23,28)
InChIKeyVNXXMEFBDGQLRA-UHFFFAOYSA-N
XLogP2.79
TPSA109.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924556
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-phenylurea
CID 74924579
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 74924563
1-[3-tert-butyl-1-(4-ethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 74924661
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-[(4-chlorophenyl)methyl]urea
CID 74924558
1-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924752
1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(3-methoxyphenyl)urea
CID 74924870
1-[3-tert-butyl-1-(5-ethyl-4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-tert-butylphenyl)urea
CID 74924849
N-[2-(4-methoxyphenyl)ethyl]-N'-[5-methyl-2-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-3-yl]oxamide
CID 73339846
1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea
CID 175590338
5-chloro-2-methoxy-N-[5-methyl-2-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-3-yl]benzamide
CID 78713976
1-[3-tert-butyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
CID 74924949

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea (CID 74924575) is 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2NC(=O)CC(C)N2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is VNXXMEFBDGQLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-12-10-17(27)24-18(21-12)26-16(11-15(25-26)20(2,3)4)23-19(28)22-13-6-8-14(29-5)9-7-13/h6-9,11-12,18,21H,10H2,1-5H3,(H,24,27)(H2,22,23,28).
What are the key properties of 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea?
1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 400.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 74924575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).