2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

C21H29N5O — CID 169018053

IUPAC2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H29N5O/c1-3-17-8-19(27)24-20(23-17)26-18(4-13(2)25-26)22-12-21-9-14-5-15(10-21)7-16(6-14)11-21/h4,8,14-16,22H,3,5-7,9-12H2,1-2H3,(H,23,24,27)
InChIKeyWMEPCOXZABUPMK-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.45
Rot. Bonds5

About 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one

2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 169018053) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID169018053
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H29N5O/c1-3-17-8-19(27)24-20(23-17)26-18(4-13(2)25-26)22-12-21-9-14-5-15(10-21)7-16(6-14)11-21/h4,8,14-16,22H,3,5-7,9-12H2,1-2H3,(H,23,24,27)
InChIKeyWMEPCOXZABUPMK-UHFFFAOYSA-N
XLogP3.45
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (CID 169018053) is 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is WMEPCOXZABUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-17-8-19(27)24-20(23-17)26-18(4-13(2)25-26)22-12-21-9-14-5-15(10-21)7-16(6-14)11-21/h4,8,14-16,22H,3,5-7,9-12H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 367.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169018053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).