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

C18H21Cl2N3O — CID 135863965

IUPAC2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1c(Cl)cccc1Cl)C2
InChIInChI=1S/C18H21Cl2N3O/c1-18(2,3)17-21-15-10-23(8-7-11(15)16(24)22-17)9-12-13(19)5-4-6-14(12)20/h4-6H,7-10H2,1-3H3,(H,21,22,24)
InChIKeyHBLXOVUEAHZQEJ-UHFFFAOYSA-N
MW366.29 g/mol
LogP3.93
Rot. Bonds2

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

2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863965) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863965
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1c(Cl)cccc1Cl)C2
InChIInChI=1S/C18H21Cl2N3O/c1-18(2,3)17-21-15-10-23(8-7-11(15)16(24)22-17)9-12-13(19)5-4-6-14(12)20/h4-6H,7-10H2,1-3H3,(H,21,22,24)
InChIKeyHBLXOVUEAHZQEJ-UHFFFAOYSA-N
XLogP3.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-7-[(4,6-dichloropyrimidin-5-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866465
2-tert-butyl-7-[(3-chloro-2,6-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865303
2-tert-butyl-7-[(2-chloro-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864205
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864645
7-[(2-chloro-6-methylphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864323
2-tert-butyl-6-[(3,5-dichloro-4-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945121
2-tert-butyl-7-[(3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865825
2-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918606
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
7-[(2,6-dichlorophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863956
7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864346

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863965) is 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CCN(Cc1c(Cl)cccc1Cl)C2.
What is the InChIKey of 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HBLXOVUEAHZQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c1-18(2,3)17-21-15-10-23(8-7-11(15)16(24)22-17)9-12-13(19)5-4-6-14(12)20/h4-6H,7-10H2,1-3H3,(H,21,22,24).
What are the key properties of 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 366.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(2,6-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).