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

C18H27N5O — CID 169018031

IUPAC2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCCC2)n1
InChIInChI=1S/C18H27N5O/c1-3-15-11-17(24)21-18(20-15)23-16(10-13(2)22-23)19-12-14-8-6-4-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3,(H,20,21,24)
InChIKeyHEGHCQVULNEKIB-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.21
Rot. Bonds5

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

2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 169018031) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID169018031
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCCC2)n1
InChIInChI=1S/C18H27N5O/c1-3-15-11-17(24)21-18(20-15)23-16(10-13(2)22-23)19-12-14-8-6-4-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3,(H,20,21,24)
InChIKeyHEGHCQVULNEKIB-UHFFFAOYSA-N
XLogP3.21
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one (CID 169018031) is 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCCC2)n1.
What is the InChIKey of 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is HEGHCQVULNEKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-3-15-11-17(24)21-18(20-15)23-16(10-13(2)22-23)19-12-14-8-6-4-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 329.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cycloheptylmethylamino)-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169018031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).