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

C22H27ClFN5O3 — CID 71466164

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-piperidin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide;hydrochloride
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(C4CCNCC4)C3)nc(C)n2)ccc1F.Cl
InChIInChI=1S/C22H26FN5O3.ClH/c1-13-26-17(18-11-20(31-28-18)15-5-7-24-8-6-15)10-19(27-13)22(29)25-12-14-3-4-16(23)21(9-14)30-2;/h3-4,9-10,15,20,24H,5-8,11-12H2,1-2H3,(H,25,29);1H
InChIKeyBXDCMUHKTBMPAZ-UHFFFAOYSA-N
MW463.94 g/mol
LogP2.78
Rot. Bonds6

About 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

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 (PubChem CID 71466164) has the molecular formula C22H27ClFN5O3 and a molecular weight of 463.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-piperidin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide;hydrochloride
PubChem CID71466164
Molecular FormulaC22H27ClFN5O3
Molecular Weight463.94 g/mol
Exact Mass463.18
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-(5-piperidin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide;hydrochloride
SMILESCOc1cc(CNC(=O)c2cc(C3=NOC(C4CCNCC4)C3)nc(C)n2)ccc1F.Cl
InChIInChI=1S/C22H26FN5O3.ClH/c1-13-26-17(18-11-20(31-28-18)15-5-7-24-8-6-15)10-19(27-13)22(29)25-12-14-3-4-16(23)21(9-14)30-2;/h3-4,9-10,15,20,24H,5-8,11-12H2,1-2H3,(H,25,29);1H
InChIKeyBXDCMUHKTBMPAZ-UHFFFAOYSA-N
XLogP2.78
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[(2-hydroxyacetyl)amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465810
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465895
N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-[4-[[2-(methylamino)acetyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184189
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89157228
[2-[4-[(5R)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 89184356
6-[5-[4-(1,3-dihydroxypropan-2-ylcarbamoylamino)cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89184502
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
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
1-[(2S,5R)-5-[(5S)-3-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]ethanesulfinic acid
CID 89388208
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CNC(=O)c2cc(C3=NOC(C4CCNCC4)C3)nc(C)n2)ccc1F.Cl.
What is the InChIKey of 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?
The InChIKey is BXDCMUHKTBMPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3.ClH/c1-13-26-17(18-11-20(31-28-18)15-5-7-24-8-6-15)10-19(27-13)22(29)25-12-14-3-4-16(23)21(9-14)30-2;/h3-4,9-10,15,20,24H,5-8,11-12H2,1-2H3,(H,25,29);1H.
What are the key properties of 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?
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 has a molecular weight of 463.94 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71466164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).