1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one

C20H21ClN4O3 — CID 84973101

IUPAC1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESC[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cccc(Cl)c3)c(=O)c2)n1
InChIInChI=1S/C20H21ClN4O3/c1-13(11-26)23-20-22-7-5-17(24-20)14-6-8-25(19(28)10-14)18(12-27)15-3-2-4-16(21)9-15/h2-10,13,18,26-27H,11-12H2,1H3,(H,22,23,24)/t13-,18?/m0/s1
InChIKeyNKAVHJHUSNOMII-FVRDMJKUSA-N
MW400.87 g/mol
LogP2.33
Rot. Bonds7

About 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973101) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID84973101
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESC[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cccc(Cl)c3)c(=O)c2)n1
InChIInChI=1S/C20H21ClN4O3/c1-13(11-26)23-20-22-7-5-17(24-20)14-6-8-25(19(28)10-14)18(12-27)15-3-2-4-16(21)9-15/h2-10,13,18,26-27H,11-12H2,1H3,(H,22,23,24)/t13-,18?/m0/s1
InChIKeyNKAVHJHUSNOMII-FVRDMJKUSA-N
XLogP2.33
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 84973101) is 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one is C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cccc(Cl)c3)c(=O)c2)n1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is NKAVHJHUSNOMII-FVRDMJKUSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-13(11-26)23-20-22-7-5-17(24-20)14-6-8-25(19(28)10-14)18(12-27)15-3-2-4-16(21)9-15/h2-10,13,18,26-27H,11-12H2,1H3,(H,22,23,24)/t13-,18?/m0/s1.
What are the key properties of 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 400.87 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).