(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

C22H23ClFN5O2 — CID 87798458

IUPAC(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
SMILESCc1cc(F)ccc1-c1nc(N[C@@H](C)CO)nc2c1CNC[N+]2([O-])c1ccccc1Cl
InChIInChI=1S/C22H23ClFN5O2/c1-13-9-15(24)7-8-16(13)20-17-10-25-12-29(31,19-6-4-3-5-18(19)23)21(17)28-22(27-20)26-14(2)11-30/h3-9,14,25,30H,10-12H2,1-2H3,(H,26,27,28)/t14-,29?/m0/s1
InChIKeyJEMGCJZUNKJJRI-XKGYJNPMSA-N
MW443.91 g/mol
LogP4.23
Rot. Bonds5

About (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

(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 (PubChem CID 87798458) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87798458
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name(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
SMILESCc1cc(F)ccc1-c1nc(N[C@@H](C)CO)nc2c1CNC[N+]2([O-])c1ccccc1Cl
InChIInChI=1S/C22H23ClFN5O2/c1-13-9-15(24)7-8-16(13)20-17-10-25-12-29(31,19-6-4-3-5-18(19)23)21(17)28-22(27-20)26-14(2)11-30/h3-9,14,25,30H,10-12H2,1-2H3,(H,26,27,28)/t14-,29?/m0/s1
InChIKeyJEMGCJZUNKJJRI-XKGYJNPMSA-N
XLogP4.23
TPSA93.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
(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
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-[[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
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-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 59016101
(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-oxido-N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87841934
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)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 69459718
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)ccc1-c1nc(N[C@@H](C)CO)nc2c1CNC[N+]2([O-])c1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is JEMGCJZUNKJJRI-XKGYJNPMSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-13-9-15(24)7-8-16(13)20-17-10-25-12-29(31,19-6-4-3-5-18(19)23)21(17)28-22(27-20)26-14(2)11-30/h3-9,14,25,30H,10-12H2,1-2H3,(H,26,27,28)/t14-,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87798458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).