7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C13H14ClN5O — CID 135866056

IUPAC7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CCN(CCCl)C2
InChIInChI=1S/C13H14ClN5O/c14-2-4-19-3-1-10-11(7-19)17-12(18-13(10)20)9-5-15-8-16-6-9/h5-6,8H,1-4,7H2,(H,17,18,20)
InChIKeyOMYATOXKFPVTDX-UHFFFAOYSA-N
MW291.74 g/mol
LogP0.82
Rot. Bonds3

About 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866056) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866056
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cncnc2)nc2c1CCN(CCCl)C2
InChIInChI=1S/C13H14ClN5O/c14-2-4-19-3-1-10-11(7-19)17-12(18-13(10)20)9-5-15-8-16-6-9/h5-6,8H,1-4,7H2,(H,17,18,20)
InChIKeyOMYATOXKFPVTDX-UHFFFAOYSA-N
XLogP0.82
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(2-chloroethyl)-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866067
7-[(2,6-dichlorophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863956
tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865876
7-[(2-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864436
2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920282
7-[(2-chloro-5-nitrophenyl)methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864256
7-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865956
6-[(3,5-dichloro-4-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945131
7-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864596
6-[(4-ethylphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919653
2-pyridin-3-yl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867269
6-[(6-methoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944171

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866056) is 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CCN(CCCl)C2.
What is the InChIKey of 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OMYATOXKFPVTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c14-2-4-19-3-1-10-11(7-19)17-12(18-13(10)20)9-5-15-8-16-6-9/h5-6,8H,1-4,7H2,(H,17,18,20).
What are the key properties of 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 291.74 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).