(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol

C21H22FN5O3 — CID 126491226

IUPAC(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol
SMILESCN1C(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NC=C(C(C)(C)O)[C@@H]1O
InChIInChI=1S/C21H22FN5O3/c1-21(2,29)14-11-23-19(26(3)20(14)28)17-10-18(16-8-9-30-25-16)27(24-17)12-13-6-4-5-7-15(13)22/h4-11,20,28-29H,12H2,1-3H3/t20-/m0/s1
InChIKeyPIAARTQYLXYDNC-FQEVSTJZSA-N
MW411.44 g/mol
LogP2.39
Rot. Bonds5

About (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol

(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol (PubChem CID 126491226) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol.

Molecular Properties

Compound Name(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol
PubChem CID126491226
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol
SMILESCN1C(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NC=C(C(C)(C)O)[C@@H]1O
InChIInChI=1S/C21H22FN5O3/c1-21(2,29)14-11-23-19(26(3)20(14)28)17-10-18(16-8-9-30-25-16)27(24-17)12-13-6-4-5-7-15(13)22/h4-11,20,28-29H,12H2,1-3H3/t20-/m0/s1
InChIKeyPIAARTQYLXYDNC-FQEVSTJZSA-N
XLogP2.39
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol?
The IUPAC name of (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol (CID 126491226) is (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol.
What is the SMILES notation for (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol?
The canonical SMILES for (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol is CN1C(c2cc(-c3ccon3)n(Cc3ccccc3F)n2)=NC=C(C(C)(C)O)[C@@H]1O.
What is the InChIKey of (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol?
The InChIKey is PIAARTQYLXYDNC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-21(2,29)14-11-23-19(26(3)20(14)28)17-10-18(16-8-9-30-25-16)27(24-17)12-13-6-4-5-7-15(13)22/h4-11,20,28-29H,12H2,1-3H3/t20-/m0/s1.
What are the key properties of (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol?
(4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol has a molecular weight of 411.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(2-hydroxypropan-2-yl)-3-methyl-4H-pyrimidin-4-ol is sourced from PubChem (CID 126491226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).