2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

C16H22N4O3S — CID 171387272

IUPAC2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCS(=O)(=O)CC1CCN(c2nc(C3CC3)nc3c2CCNC3=O)C1
InChIInChI=1S/C16H22N4O3S/c1-24(22,23)9-10-5-7-20(8-10)15-12-4-6-17-16(21)13(12)18-14(19-15)11-2-3-11/h10-11H,2-9H2,1H3,(H,17,21)
InChIKeyFRLLWONVNNMQPF-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.51
Rot. Bonds4

About 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one

2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (PubChem CID 171387272) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
PubChem CID171387272
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
SMILESCS(=O)(=O)CC1CCN(c2nc(C3CC3)nc3c2CCNC3=O)C1
InChIInChI=1S/C16H22N4O3S/c1-24(22,23)9-10-5-7-20(8-10)15-12-4-6-17-16(21)13(12)18-14(19-15)11-2-3-11/h10-11H,2-9H2,1H3,(H,17,21)
InChIKeyFRLLWONVNNMQPF-UHFFFAOYSA-N
XLogP0.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one (CID 171387272) is 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is CS(=O)(=O)CC1CCN(c2nc(C3CC3)nc3c2CCNC3=O)C1.
What is the InChIKey of 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is FRLLWONVNNMQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-24(22,23)9-10-5-7-20(8-10)15-12-4-6-17-16(21)13(12)18-14(19-15)11-2-3-11/h10-11H,2-9H2,1H3,(H,17,21).
What are the key properties of 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one?
2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 350.44 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 171387272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).