2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H27N3O3 — CID 135863817

IUPAC2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(OCC)c(CN2CCc3c(nc(C4CC4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H27N3O3/c1-3-26-16-7-8-19(27-4-2)15(11-16)12-24-10-9-17-18(13-24)22-20(14-5-6-14)23-21(17)25/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,22,23,25)
InChIKeyDIHCEAGTZNBVER-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.00
Rot. Bonds7

About 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863817) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863817
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(OCC)c(CN2CCc3c(nc(C4CC4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H27N3O3/c1-3-26-16-7-8-19(27-4-2)15(11-16)12-24-10-9-17-18(13-24)22-20(14-5-6-14)23-21(17)25/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,22,23,25)
InChIKeyDIHCEAGTZNBVER-UHFFFAOYSA-N
XLogP3.00
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,5-diethoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917116
2-cyclopropyl-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864397
6-[(2,5-diethoxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917107
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863624
2-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
7-[(2,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863626
2-cyclohexyl-7-[(2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865980
7-[(2-chloro-4-fluorophenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864217
2-cyclopropyl-7-[(3,4-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864976
2-cyclopropyl-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864916
2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865634

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863817) is 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1ccc(OCC)c(CN2CCc3c(nc(C4CC4)[nH]c3=O)C2)c1.
What is the InChIKey of 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DIHCEAGTZNBVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-26-16-7-8-19(27-4-2)15(11-16)12-24-10-9-17-18(13-24)22-20(14-5-6-14)23-21(17)25/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 369.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).