N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide

C21H19FN6O3 — CID 71465738

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(c4cncnc4)C3)nc(C)n2)ccc1F
InChIInChI=1S/C21H19FN6O3/c1-12-26-16(17-7-19(31-28-17)14-9-23-11-24-10-14)6-18(27-12)21(29)25-8-13-3-4-15(22)20(5-13)30-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,29)
InChIKeyMKSNIIVPKUPNCN-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.52
Rot. Bonds6

About N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide (PubChem CID 71465738) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
PubChem CID71465738
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(c4cncnc4)C3)nc(C)n2)ccc1F
InChIInChI=1S/C21H19FN6O3/c1-12-26-16(17-7-19(31-28-17)14-9-23-11-24-10-14)6-18(27-12)21(29)25-8-13-3-4-15(22)20(5-13)30-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,29)
InChIKeyMKSNIIVPKUPNCN-UHFFFAOYSA-N
XLogP2.52
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[(5R)-5-[4-(hydroxymethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89184277
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-(1H-imidazol-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71466304
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184383
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-(1,3-oxazetidin-3-ylmethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184515
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71466162
6-[3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-3-sulfinate
CID 89183314
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-piperidin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide;hydrochloride
CID 71466164
6-[5-[1-[2-(dimethylamino)-2-oxoethyl]-6-oxo-3-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184433
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[1-[2-(methylamino)-2-oxoethyl]-6-oxopyridazin-3-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89156455
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[(5R)-5-[1-[2-(methylamino)-2-oxoethyl]-6-oxopyridazin-3-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89156560
6-[5-[4-(acetamidomethyl)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184205
6-[5-(1-ethylsulfonylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 71466027

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide (CID 71465738) is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(c4cncnc4)C3)nc(C)n2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide?
The InChIKey is MKSNIIVPKUPNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-12-26-16(17-7-19(31-28-17)14-9-23-11-24-10-14)6-18(27-12)21(29)25-8-13-3-4-15(22)20(5-13)30-2/h3-6,9-11,19H,7-8H2,1-2H3,(H,25,29).
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide?
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 71465738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).