2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H25N5O — CID 135943561

IUPAC2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C17H25N5O/c1-5-22-10-12(8-18-22)9-21-7-6-14-13(11-21)15(23)20-16(19-14)17(2,3)4/h8,10H,5-7,9,11H2,1-4H3,(H,19,20,23)
InChIKeyLKQLHWKGMZBFRJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.84
Rot. Bonds3

About 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943561) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135943561
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C17H25N5O/c1-5-22-10-12(8-18-22)9-21-7-6-14-13(11-21)15(23)20-16(19-14)17(2,3)4/h8,10H,5-7,9,11H2,1-4H3,(H,19,20,23)
InChIKeyLKQLHWKGMZBFRJ-UHFFFAOYSA-N
XLogP1.84
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943561) is 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cn1.
What is the InChIKey of 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LKQLHWKGMZBFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-5-22-10-12(8-18-22)9-21-7-6-14-13(11-21)15(23)20-16(19-14)17(2,3)4/h8,10H,5-7,9,11H2,1-4H3,(H,19,20,23).
What are the key properties of 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 315.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(1-ethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).