4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

C20H25FN6O — CID 21114481

IUPAC4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2
InChIInChI=1S/C20H25FN6O/c1-13-11-14(21)5-6-15(13)17-16-12-23-20(28)26-18(16)25-19(24-17)22-7-4-10-27-8-2-3-9-27/h5-6,11H,2-4,7-10,12H2,1H3,(H3,22,23,24,25,26,28)
InChIKeyXKYMDMWJWCQWPL-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.12
Rot. Bonds6

About 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114481) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114481
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2
InChIInChI=1S/C20H25FN6O/c1-13-11-14(21)5-6-15(13)17-16-12-23-20(28)26-18(16)25-19(24-17)22-7-4-10-27-8-2-3-9-27/h5-6,11H,2-4,7-10,12H2,1H3,(H3,22,23,24,25,26,28)
InChIKeyXKYMDMWJWCQWPL-UHFFFAOYSA-N
XLogP3.12
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (CID 21114481) is 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is XKYMDMWJWCQWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-13-11-14(21)5-6-15(13)17-16-12-23-20(28)26-18(16)25-19(24-17)22-7-4-10-27-8-2-3-9-27/h5-6,11H,2-4,7-10,12H2,1H3,(H3,22,23,24,25,26,28).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 384.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-(3-pyrrolidin-1-ylpropylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).