N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide

C21H27N5O2 — CID 135551483

IUPACN-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2nc(C)c(C)c(=O)[nH]2)n1
InChIInChI=1S/C21H27N5O2/c1-11-4-17(26(25-11)20-22-13(3)12(2)18(27)24-20)23-19(28)21-8-14-5-15(9-21)7-16(6-14)10-21/h4,14-16H,5-10H2,1-3H3,(H,23,28)(H,22,24,27)
InChIKeyPGBAUHRVPHAGHX-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.04
Rot. Bonds3

About N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide

N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 135551483) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
PubChem CID135551483
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
SMILESCc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2nc(C)c(C)c(=O)[nH]2)n1
InChIInChI=1S/C21H27N5O2/c1-11-4-17(26(25-11)20-22-13(3)12(2)18(27)24-20)23-19(28)21-8-14-5-15(9-21)7-16(6-14)10-21/h4,14-16H,5-10H2,1-3H3,(H,23,28)(H,22,24,27)
InChIKeyPGBAUHRVPHAGHX-UHFFFAOYSA-N
XLogP3.04
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide (CID 135551483) is N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide is Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2nc(C)c(C)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is PGBAUHRVPHAGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-11-4-17(26(25-11)20-22-13(3)12(2)18(27)24-20)23-19(28)21-8-14-5-15(9-21)7-16(6-14)10-21/h4,14-16H,5-10H2,1-3H3,(H,23,28)(H,22,24,27).
What are the key properties of N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 135551483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).