3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one

C16H18N4O3S — CID 131696941

IUPAC3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCc2ncnc(-c3cccnc3)c2C1
InChIInChI=1S/C16H18N4O3S/c1-24(22,23)8-5-15(21)20-7-4-14-13(10-20)16(19-11-18-14)12-3-2-6-17-9-12/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKeyAERHUYIJNNTBDC-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.86
Rot. Bonds4

About 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one

3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one (PubChem CID 131696941) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
PubChem CID131696941
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCc2ncnc(-c3cccnc3)c2C1
InChIInChI=1S/C16H18N4O3S/c1-24(22,23)8-5-15(21)20-7-4-14-13(10-20)16(19-11-18-14)12-3-2-6-17-9-12/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKeyAERHUYIJNNTBDC-UHFFFAOYSA-N
XLogP0.86
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluorophenyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131697311
2-(1-hydroxycyclobutyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 131697267
(3-chloro-2-methylphenyl)-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696916
(4-methylphenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462065
(4-fluorophenyl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462066
N-cyclopropyl-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97413494
1-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696807
(5-methyl-1,2-oxazol-4-yl)-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97404823
1-methyl-6-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)pyridin-2-one
CID 155870665
3-methylsulfonyl-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 170502048
7-(5-methylpyrimidin-2-yl)-4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155863297
(6-ethyl-3-pyridinyl)-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696809

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one (CID 131696941) is 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one is CS(=O)(=O)CCC(=O)N1CCc2ncnc(-c3cccnc3)c2C1.
What is the InChIKey of 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?
The InChIKey is AERHUYIJNNTBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-24(22,23)8-5-15(21)20-7-4-14-13(10-20)16(19-11-18-14)12-3-2-6-17-9-12/h2-3,6,9,11H,4-5,7-8,10H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one?
3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one has a molecular weight of 346.41 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 131696941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).