1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C12H17N5O — CID 141035153

IUPAC1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1NCc2cncnc2N1CCN1CCCC1
InChIInChI=1S/C12H17N5O/c18-12-14-8-10-7-13-9-15-11(10)17(12)6-5-16-3-1-2-4-16/h7,9H,1-6,8H2,(H,14,18)
InChIKeyVHZYCMVJEFSTPI-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.60
Rot. Bonds3

About 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one

1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 141035153) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
PubChem CID141035153
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1NCc2cncnc2N1CCN1CCCC1
InChIInChI=1S/C12H17N5O/c18-12-14-8-10-7-13-9-15-11(10)17(12)6-5-16-3-1-2-4-16/h7,9H,1-6,8H2,(H,14,18)
InChIKeyVHZYCMVJEFSTPI-UHFFFAOYSA-N
XLogP0.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 57148006
4-methyl-8-(2-pyrrolidin-1-ylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 53193746
7-(2-aminoethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 96629646
5-(5-methylpyrimidin-4-yl)-2-(2-pyrrolidin-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933952
1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 154506718
1-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 175795051
1-(2-piperidin-1-ylethyl)pyrrolidine-2,5-dione
CID 141389881
3-(2-piperidin-1-ylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 99841378
5-(2-piperidin-1-ylethyl)pyrimidine
CID 89299412
3-[2-[(4R)-4-phenylazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 95176586
2-[2-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915113
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 141035153) is 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is O=C1NCc2cncnc2N1CCN1CCCC1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VHZYCMVJEFSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c18-12-14-8-10-7-13-9-15-11(10)17(12)6-5-16-3-1-2-4-16/h7,9H,1-6,8H2,(H,14,18).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one?
1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 141035153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).