2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile

C21H20ClN5O2 — CID 165398266

IUPAC2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile
SMILESCc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(CC#N)c(Cl)c1=O
InChIInChI=1S/C21H20ClN5O2/c1-12-11-25-16(15-6-8-24-20(26-15)21(3,4)29)10-17(12)27-13(2)9-14(5-7-23)18(22)19(27)28/h6,8-11,29H,5H2,1-4H3
InChIKeyFGYYOTFOFAFRFR-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.25
Rot. Bonds4

About 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile

2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile (PubChem CID 165398266) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile
PubChem CID165398266
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile
SMILESCc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(CC#N)c(Cl)c1=O
InChIInChI=1S/C21H20ClN5O2/c1-12-11-25-16(15-6-8-24-20(26-15)21(3,4)29)10-17(12)27-13(2)9-14(5-7-23)18(22)19(27)28/h6,8-11,29H,5H2,1-4H3
InChIKeyFGYYOTFOFAFRFR-UHFFFAOYSA-N
XLogP3.25
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile (CID 165398266) is 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile is Cc1cnc(-c2ccnc(C(C)(C)O)n2)cc1-n1c(C)cc(CC#N)c(Cl)c1=O.
What is the InChIKey of 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile?
The InChIKey is FGYYOTFOFAFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-12-11-25-16(15-6-8-24-20(26-15)21(3,4)29)10-17(12)27-13(2)9-14(5-7-23)18(22)19(27)28/h6,8-11,29H,5H2,1-4H3.
What are the key properties of 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile?
2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile has a molecular weight of 409.88 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]acetonitrile is sourced from PubChem (CID 165398266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).