6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H25N5OS — CID 136683769

IUPAC6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCc2csc(-c3ccccc3)n2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H25N5OS/c31-23-21-16-30(15-18-7-3-1-4-8-18)14-12-22(21)28-25(29-23)26-13-11-20-17-32-24(27-20)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H2,26,28,29,31)
InChIKeyTYFBQKGXVBJSKE-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.11
Rot. Bonds7

About 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136683769) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136683769
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCc2csc(-c3ccccc3)n2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C25H25N5OS/c31-23-21-16-30(15-18-7-3-1-4-8-18)14-12-22(21)28-25(29-23)26-13-11-20-17-32-24(27-20)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H2,26,28,29,31)
InChIKeyTYFBQKGXVBJSKE-UHFFFAOYSA-N
XLogP4.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 136925266
6-benzyl-2-[4-(ethylsulfanylmethyl)anilino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136683744
6-benzyl-2-(4-propan-2-yloxyanilino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136778863
6-[(1-benzylpyrazol-4-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943723
6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946724
2-(4-chlorophenyl)-6-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947329
6-(2-phenylethyl)-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137309732
6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788513
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136683769) is 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(NCCc2csc(-c3ccccc3)n2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is TYFBQKGXVBJSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c31-23-21-16-30(15-18-7-3-1-4-8-18)14-12-22(21)28-25(29-23)26-13-11-20-17-32-24(27-20)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H2,26,28,29,31).
What are the key properties of 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 443.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[2-(2-phenyl-1,3-thiazol-4-yl)ethylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136683769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).