3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C23H24FN5O4 — CID 11339970

IUPAC3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Nc2ncc3c(n2)N([C@@H](C)CO)C(=O)N(c2ccc(OC)cc2F)C3)cc1
InChIInChI=1S/C23H24FN5O4/c1-14(13-30)29-21-15(11-25-22(27-21)26-16-4-6-17(32-2)7-5-16)12-28(23(29)31)20-9-8-18(33-3)10-19(20)24/h4-11,14,30H,12-13H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyRGVZSKLLDRZOLK-AWEZNQCLSA-N
MW453.47 g/mol
LogP3.70
Rot. Bonds7

About 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 11339970) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID11339970
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Nc2ncc3c(n2)N([C@@H](C)CO)C(=O)N(c2ccc(OC)cc2F)C3)cc1
InChIInChI=1S/C23H24FN5O4/c1-14(13-30)29-21-15(11-25-22(27-21)26-16-4-6-17(32-2)7-5-16)12-28(23(29)31)20-9-8-18(33-3)10-19(20)24/h4-11,14,30H,12-13H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyRGVZSKLLDRZOLK-AWEZNQCLSA-N
XLogP3.70
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 11339970) is 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(Nc2ncc3c(n2)N([C@@H](C)CO)C(=O)N(c2ccc(OC)cc2F)C3)cc1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RGVZSKLLDRZOLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-14(13-30)29-21-15(11-25-22(27-21)26-16-4-6-17(32-2)7-5-16)12-28(23(29)31)20-9-8-18(33-3)10-19(20)24/h4-11,14,30H,12-13H2,1-3H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 453.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 11339970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).