4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide

C20H15Cl2F2N3O2 — CID 58464443

IUPAC4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESC[C@@H](O)CN(C(=O)c1c(Cl)ncnc1Cl)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C20H15Cl2F2N3O2/c1-11(28)9-27(20(29)17-18(21)25-10-26-19(17)22)13-7-5-12(6-8-13)16-14(23)3-2-4-15(16)24/h2-8,10-11,28H,9H2,1H3/t11-/m1/s1
InChIKeyQWEJBYBNWAHPRN-LLVKDONJSA-N
MW438.26 g/mol
LogP4.76
Rot. Bonds5

About 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide

4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide (PubChem CID 58464443) has the molecular formula C20H15Cl2F2N3O2 and a molecular weight of 438.26 g/mol. Its IUPAC name is 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide
PubChem CID58464443
Molecular FormulaC20H15Cl2F2N3O2
Molecular Weight438.26 g/mol
Exact Mass437.05
IUPAC Name4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide
SMILESC[C@@H](O)CN(C(=O)c1c(Cl)ncnc1Cl)c1ccc(-c2c(F)cccc2F)cc1
InChIInChI=1S/C20H15Cl2F2N3O2/c1-11(28)9-27(20(29)17-18(21)25-10-26-19(17)22)13-7-5-12(6-8-13)16-14(23)3-2-4-15(16)24/h2-8,10-11,28H,9H2,1H3/t11-/m1/s1
InChIKeyQWEJBYBNWAHPRN-LLVKDONJSA-N
XLogP4.76
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide (CID 58464443) is 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide is C[C@@H](O)CN(C(=O)c1c(Cl)ncnc1Cl)c1ccc(-c2c(F)cccc2F)cc1.
What is the InChIKey of 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide?
The InChIKey is QWEJBYBNWAHPRN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15Cl2F2N3O2/c1-11(28)9-27(20(29)17-18(21)25-10-26-19(17)22)13-7-5-12(6-8-13)16-14(23)3-2-4-15(16)24/h2-8,10-11,28H,9H2,1H3/t11-/m1/s1.
What are the key properties of 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide?
4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide has a molecular weight of 438.26 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[4-(2,6-difluorophenyl)phenyl]-N-[(2R)-2-hydroxypropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58464443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).