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

C16H18FN5O4 — CID 69459718

IUPAC4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(NC(CO)C(O)O)nc2c1C(=O)NCN2
InChIInChI=1S/C16H18FN5O4/c1-7-4-8(17)2-3-9(7)12-11-13(18-6-19-14(11)24)22-16(21-12)20-10(5-23)15(25)26/h2-4,10,15,23,25-26H,5-6H2,1H3,(H,19,24)(H2,18,20,21,22)
InChIKeyNSORCCWUVRFTIZ-UHFFFAOYSA-N
MW363.35 g/mol
LogP-0.21
Rot. Bonds5

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

4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 69459718) has the molecular formula C16H18FN5O4 and a molecular weight of 363.35 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID69459718
Molecular FormulaC16H18FN5O4
Molecular Weight363.35 g/mol
Exact Mass363.13
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(NC(CO)C(O)O)nc2c1C(=O)NCN2
InChIInChI=1S/C16H18FN5O4/c1-7-4-8(17)2-3-9(7)12-11-13(18-6-19-14(11)24)22-16(21-12)20-10(5-23)15(25)26/h2-4,10,15,23,25-26H,5-6H2,1H3,(H,19,24)(H2,18,20,21,22)
InChIKeyNSORCCWUVRFTIZ-UHFFFAOYSA-N
XLogP-0.21
TPSA139.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69363454
2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 68578969
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362926
2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid
CID 69362967
8-cyclopropyl-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 10134609
8-(2,6-dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114446
2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69462141
(2R)-2-[[4-(4-fluoro-2-methylphenyl)-8-oxido-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-yl]amino]propan-1-ol
CID 87843038
4-(4-fluoro-2-methylphenyl)-2-(2-hydroxyethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 59639616
4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362074
4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 69460760
2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 68578964

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 69459718) is 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is Cc1cc(F)ccc1-c1nc(NC(CO)C(O)O)nc2c1C(=O)NCN2.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is NSORCCWUVRFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O4/c1-7-4-8(17)2-3-9(7)12-11-13(18-6-19-14(11)24)22-16(21-12)20-10(5-23)15(25)26/h2-4,10,15,23,25-26H,5-6H2,1H3,(H,19,24)(H2,18,20,21,22).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 363.35 g/mol, XLogP of -0.21, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 69459718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).