N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide

C21H28N6O3 — CID 136636752

IUPACN-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
SMILESCc1noc(C)c1CCC(=O)Nc1cc(C(C)(C)C)nn1-c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C21H28N6O3/c1-11-12(2)22-20(24-19(11)29)27-17(10-16(25-27)21(5,6)7)23-18(28)9-8-15-13(3)26-30-14(15)4/h10H,8-9H2,1-7H3,(H,23,28)(H,22,24,29)
InChIKeyURIQVKNLWAQFDQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.05
Rot. Bonds5

About N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide

N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide (PubChem CID 136636752) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
PubChem CID136636752
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
SMILESCc1noc(C)c1CCC(=O)Nc1cc(C(C)(C)C)nn1-c1nc(C)c(C)c(=O)[nH]1
InChIInChI=1S/C21H28N6O3/c1-11-12(2)22-20(24-19(11)29)27-17(10-16(25-27)21(5,6)7)23-18(28)9-8-15-13(3)26-30-14(15)4/h10H,8-9H2,1-7H3,(H,23,28)(H,22,24,29)
InChIKeyURIQVKNLWAQFDQ-UHFFFAOYSA-N
XLogP3.05
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]propanamide
CID 135551467
(E)-N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 136636740
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 43068843
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-2-(difluoromethylsulfonyl)benzamide
CID 136636760
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]propanamide
CID 135551621
3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135892810
3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 135892844
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 135892785
N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 135551553
N-cyclopentyl-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 137095027
N-(2,6-diethylphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 30843324
ethyl N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 135551754

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The IUPAC name of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide (CID 136636752) is N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The canonical SMILES for N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide is Cc1noc(C)c1CCC(=O)Nc1cc(C(C)(C)C)nn1-c1nc(C)c(C)c(=O)[nH]1.
What is the InChIKey of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
The InChIKey is URIQVKNLWAQFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-11-12(2)22-20(24-19(11)29)27-17(10-16(25-27)21(5,6)7)23-18(28)9-8-15-13(3)26-30-14(15)4/h10H,8-9H2,1-7H3,(H,23,28)(H,22,24,29).
What are the key properties of N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide?
N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide is sourced from PubChem (CID 136636752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).