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

C17H22FN5O3 — CID 87843564

IUPAC2-[[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
SMILESCc1cc(F)ccc1-c1nc(NC(C)(CO)CO)nc2c1CNC[NH+]2[O-]
InChIInChI=1S/C17H22FN5O3/c1-10-5-11(18)3-4-12(10)14-13-6-19-9-23(26)15(13)21-16(20-14)22-17(2,7-24)8-25/h3-5,19,23-25H,6-9H2,1-2H3,(H,20,21,22)
InChIKeyLYGULTUJCWRXRB-UHFFFAOYSA-N
MW363.39 g/mol
LogP-0.18
Rot. Bonds5

About 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

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 (PubChem CID 87843564) has the molecular formula C17H22FN5O3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID87843564
Molecular FormulaC17H22FN5O3
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name2-[[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
SMILESCc1cc(F)ccc1-c1nc(NC(C)(CO)CO)nc2c1CNC[NH+]2[O-]
InChIInChI=1S/C17H22FN5O3/c1-10-5-11(18)3-4-12(10)14-13-6-19-9-23(26)15(13)21-16(20-14)22-17(2,7-24)8-25/h3-5,19,23-25H,6-9H2,1-2H3,(H,20,21,22)
InChIKeyLYGULTUJCWRXRB-UHFFFAOYSA-N
XLogP-0.18
TPSA117.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(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)-8-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87841934
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
(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
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
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
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
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
4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87843530
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-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 69460760
4-chloro-2-[4-(4-fluoro-2-methylphenyl)phenyl]butan-2-ol
CID 21396515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1-c1nc(NC(C)(CO)CO)nc2c1CNC[NH+]2[O-].
What is the InChIKey of 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?
The InChIKey is LYGULTUJCWRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3/c1-10-5-11(18)3-4-12(10)14-13-6-19-9-23(26)15(13)21-16(20-14)22-17(2,7-24)8-25/h3-5,19,23-25H,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 363.39 g/mol, XLogP of -0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87843564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).