(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

C16H20FN5O2 — CID 87843038

IUPAC(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
SMILESCc1cc(F)ccc1-c1nc(N[C@H](C)CO)nc2c1CNC[NH+]2[O-]
InChIInChI=1S/C16H20FN5O2/c1-9-5-11(17)3-4-12(9)14-13-6-18-8-22(24)15(13)21-16(20-14)19-10(2)7-23/h3-5,10,18,22-23H,6-8H2,1-2H3,(H,19,20,21)/t10-/m1/s1
InChIKeyZKAJGWVIVYXEMZ-SNVBAGLBSA-N
MW333.37 g/mol
LogP0.46
Rot. Bonds4

About (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

(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 (PubChem CID 87843038) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87843038
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name(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
SMILESCc1cc(F)ccc1-c1nc(N[C@H](C)CO)nc2c1CNC[NH+]2[O-]
InChIInChI=1S/C16H20FN5O2/c1-9-5-11(17)3-4-12(9)14-13-6-18-8-22(24)15(13)21-16(20-14)19-10(2)7-23/h3-5,10,18,22-23H,6-8H2,1-2H3,(H,19,20,21)/t10-/m1/s1
InChIKeyZKAJGWVIVYXEMZ-SNVBAGLBSA-N
XLogP0.46
TPSA97.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(4-fluoro-2-methylphenyl)-8-oxido-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-yl]amino]-2-methylpropane-1,3-diol
CID 87843564
4-(4-fluoro-2-methylphenyl)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87841934
(2S)-2-[[8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-yl]amino]propan-1-ol
CID 87798458
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
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
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
8-cyclopropyl-2-(1,3-dihydroxypropan-2-ylamino)-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 10134609
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-hydroxy-2-methylpropan-2-yl)amino]-8-(2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 90832885
N-(1,3-dioxolan-2-ylmethyl)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-8-oxido-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87798031
(2S)-2-[[4-anilino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]propan-1-ol;hydrochloride
CID 134152755
4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 69363982

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)ccc1-c1nc(N[C@H](C)CO)nc2c1CNC[NH+]2[O-].
What is the InChIKey of (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?
The InChIKey is ZKAJGWVIVYXEMZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-9-5-11(17)3-4-12(9)14-13-6-18-8-22(24)15(13)21-16(20-14)19-10(2)7-23/h3-5,10,18,22-23H,6-8H2,1-2H3,(H,19,20,21)/t10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87843038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).