2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H20F2N4O3 — CID 177383030

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2ccc3c(c2)OCO3)nc2c1CN(Cc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C22H20F2N4O3/c23-15-5-14(6-16(24)8-15)10-28-4-3-18-17(11-28)21(29)27-22(26-18)25-9-13-1-2-19-20(7-13)31-12-30-19/h1-2,5-8H,3-4,9-12H2,(H2,25,26,27,29)
InChIKeyIRQDOPTVAUSKFD-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.95
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 177383030) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID177383030
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2ccc3c(c2)OCO3)nc2c1CN(Cc1cc(F)cc(F)c1)CC2
InChIInChI=1S/C22H20F2N4O3/c23-15-5-14(6-16(24)8-15)10-28-4-3-18-17(11-28)21(29)27-22(26-18)25-9-13-1-2-19-20(7-13)31-12-30-19/h1-2,5-8H,3-4,9-12H2,(H2,25,26,27,29)
InChIKeyIRQDOPTVAUSKFD-UHFFFAOYSA-N
XLogP2.95
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383034
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945746
6-[[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945754
2-amino-6-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919807
N-(1,3-benzodioxol-5-yl)-2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135922222
7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865956
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226
2-tert-butyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920102
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
2-tert-butyl-6-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943501
6-[(5-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947340

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 177383030) is 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(NCc2ccc3c(c2)OCO3)nc2c1CN(Cc1cc(F)cc(F)c1)CC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IRQDOPTVAUSKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c23-15-5-14(6-16(24)8-15)10-28-4-3-18-17(11-28)21(29)27-22(26-18)25-9-13-1-2-19-20(7-13)31-12-30-19/h1-2,5-8H,3-4,9-12H2,(H2,25,26,27,29).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 426.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 177383030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).