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

C22H20Cl2N4O3 — CID 177383034

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2ccc3c(c2)OCO3)nc2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H20Cl2N4O3/c23-16-3-1-14(7-17(16)24)10-28-6-5-18-15(11-28)21(29)27-22(26-18)25-9-13-2-4-19-20(8-13)31-12-30-19/h1-4,7-8H,5-6,9-12H2,(H2,25,26,27,29)
InChIKeyKNKBVBUBPOZDIS-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.98
Rot. Bonds5

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

2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 177383034) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID177383034
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2ccc3c(c2)OCO3)nc2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H20Cl2N4O3/c23-16-3-1-14(7-17(16)24)10-28-6-5-18-15(11-28)21(29)27-22(26-18)25-9-13-2-4-19-20(8-13)31-12-30-19/h1-4,7-8H,5-6,9-12H2,(H2,25,26,27,29)
InChIKeyKNKBVBUBPOZDIS-UHFFFAOYSA-N
XLogP3.98
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,5-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383030
6-[(3,4-dichlorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674510
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
6-[(3-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
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
7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865956
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
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
6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946342
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 177383034) is 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(NCc2ccc3c(c2)OCO3)nc2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KNKBVBUBPOZDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c23-16-3-1-14(7-17(16)24)10-28-6-5-18-15(11-28)21(29)27-22(26-18)25-9-13-2-4-19-20(8-13)31-12-30-19/h1-4,7-8H,5-6,9-12H2,(H2,25,26,27,29).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(1,3-benzodioxol-5-ylmethylamino)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 459.33 g/mol, XLogP of 3.98, 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-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 177383034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).