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

C17H24ClN5O — CID 135861853

IUPAC2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C17H24ClN5O/c1-10-11(14(18)22(5)21-10)8-23-7-6-13-12(9-23)15(24)20-16(19-13)17(2,3)4/h6-9H2,1-5H3,(H,19,20,24)
InChIKeyCXQDPTHZJNFHDF-UHFFFAOYSA-N
MW349.87 g/mol
LogP2.32
Rot. Bonds2

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

2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861853) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861853
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C)c(Cl)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1
InChIInChI=1S/C17H24ClN5O/c1-10-11(14(18)22(5)21-10)8-23-7-6-13-12(9-23)15(24)20-16(19-13)17(2,3)4/h6-9H2,1-5H3,(H,19,20,24)
InChIKeyCXQDPTHZJNFHDF-UHFFFAOYSA-N
XLogP2.32
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 52.32
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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861853) is 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(C)c(Cl)c1CN1CCc2nc(C(C)(C)C)[nH]c(=O)c2C1.
What is the InChIKey of 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CXQDPTHZJNFHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O/c1-10-11(14(18)22(5)21-10)8-23-7-6-13-12(9-23)15(24)20-16(19-13)17(2,3)4/h6-9H2,1-5H3,(H,19,20,24).
What are the key properties of 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 349.87 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).