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

C22H29N5O2 — CID 135551638

IUPACN-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
SMILESCCc1c(C)nc(-n2nc(C)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C22H29N5O2/c1-4-17-13(3)23-21(25-19(17)28)27-18(5-12(2)26-27)24-20(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h5,14-16H,4,6-11H2,1-3H3,(H,24,29)(H,23,25,28)
InChIKeyICFCNVQJFJTURN-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.29
Rot. Bonds4

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

N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide (PubChem CID 135551638) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
PubChem CID135551638
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide
SMILESCCc1c(C)nc(-n2nc(C)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)[nH]c1=O
InChIInChI=1S/C22H29N5O2/c1-4-17-13(3)23-21(25-19(17)28)27-18(5-12(2)26-27)24-20(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h5,14-16H,4,6-11H2,1-3H3,(H,24,29)(H,23,25,28)
InChIKeyICFCNVQJFJTURN-UHFFFAOYSA-N
XLogP3.29
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide (CID 135551638) is N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide is CCc1c(C)nc(-n2nc(C)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)[nH]c1=O.
What is the InChIKey of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
The InChIKey is ICFCNVQJFJTURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-4-17-13(3)23-21(25-19(17)28)27-18(5-12(2)26-27)24-20(29)22-9-14-6-15(10-22)8-16(7-14)11-22/h5,14-16H,4,6-11H2,1-3H3,(H,24,29)(H,23,25,28).
What are the key properties of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide?
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 135551638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).