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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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).