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

C27H29N5O4 — CID 71466413

IUPACN-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C3=NOC(c4ccc(N5CCOCC5)cc4)C3)nc(C)n2)cc1
InChIInChI=1S/C27H29N5O4/c1-18-29-23(15-25(30-18)27(33)28-17-19-3-9-22(34-2)10-4-19)24-16-26(36-31-24)20-5-7-21(8-6-20)32-11-13-35-14-12-32/h3-10,15,26H,11-14,16-17H2,1-2H3,(H,28,33)
InChIKeyKYJBLJDHZRBGDN-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.43
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 71466413) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
PubChem CID71466413
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C3=NOC(c4ccc(N5CCOCC5)cc4)C3)nc(C)n2)cc1
InChIInChI=1S/C27H29N5O4/c1-18-29-23(15-25(30-18)27(33)28-17-19-3-9-22(34-2)10-4-19)24-16-26(36-31-24)20-5-7-21(8-6-20)32-11-13-35-14-12-32/h3-10,15,26H,11-14,16-17H2,1-2H3,(H,28,33)
InChIKeyKYJBLJDHZRBGDN-UHFFFAOYSA-N
XLogP3.43
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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-[(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]-2-methyl-6-(5-pyrimidin-5-yl-4,5-dihydro-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 71465738
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]-6-[5-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71466162
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-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370347
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
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-chlorophenyl)methyl]-2-methyl-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109365353
2-methyl-6-[5-(1-methyl-6-oxo-3-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]pyrimidine-4-carboxamide
CID 89394328

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (CID 71466413) is N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2cc(C3=NOC(c4ccc(N5CCOCC5)cc4)C3)nc(C)n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
The InChIKey is KYJBLJDHZRBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-18-29-23(15-25(30-18)27(33)28-17-19-3-9-22(34-2)10-4-19)24-16-26(36-31-24)20-5-7-21(8-6-20)32-11-13-35-14-12-32/h3-10,15,26H,11-14,16-17H2,1-2H3,(H,28,33).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-methyl-6-[5-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71466413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).