N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

C21H22Cl2N4O5 — CID 89388159

IUPACN-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(C2=NOC([C@H]3CO[C@H](CO)CO3)C2)n1
InChIInChI=1S/C21H22Cl2N4O5/c1-11-25-16(17-6-19(32-27-17)20-10-30-13(8-28)9-31-20)5-18(26-11)21(29)24-7-12-2-3-14(22)15(23)4-12/h2-5,13,19-20,28H,6-10H2,1H3,(H,24,29)/t13-,19?,20-/m1/s1
InChIKeyWPRXUJFABHKJIO-IKHWDXIGSA-N
MW481.34 g/mol
LogP2.29
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide

N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (PubChem CID 89388159) has the molecular formula C21H22Cl2N4O5 and a molecular weight of 481.34 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
PubChem CID89388159
Molecular FormulaC21H22Cl2N4O5
Molecular Weight481.34 g/mol
Exact Mass480.10
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(C2=NOC([C@H]3CO[C@H](CO)CO3)C2)n1
InChIInChI=1S/C21H22Cl2N4O5/c1-11-25-16(17-6-19(32-27-17)20-10-30-13(8-28)9-31-20)5-18(26-11)21(29)24-7-12-2-3-14(22)15(23)4-12/h2-5,13,19-20,28H,6-10H2,1H3,(H,24,29)/t13-,19?,20-/m1/s1
InChIKeyWPRXUJFABHKJIO-IKHWDXIGSA-N
XLogP2.29
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-6-[(5S)-5-[5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89184240
6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 89156818
N-[(3-fluorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89388165
6-[(5R)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]pyrimidine-4-carboxamide
CID 89388161
6-[(5R)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]pyrimidine-4-carboxamide
CID 89184478
6-[(5S)-5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methyl-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]pyrimidine-4-carboxamide
CID 89184521
6-[(5S)-5-[(2R,5R)-5-(acetamidomethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 89156806
N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
CID 89184434
N-[(3,4-dimethylphenyl)methyl]-6-[5-[5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 123782272
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[(2R,5R)-5-[(2-hydroxypropanoylamino)methyl]-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89388141
N-[(3-chloro-4-fluorophenyl)methyl]-6-[(5S)-5-[4-[[(2S)-2-hydroxypropyl]amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 89156873
[(2S,5R)-5-[(5S)-3-[2-methyl-6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-1,4-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 89388126

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide (CID 89388159) is N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(C2=NOC([C@H]3CO[C@H](CO)CO3)C2)n1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is WPRXUJFABHKJIO-IKHWDXIGSA-N. The full InChI is InChI=1S/C21H22Cl2N4O5/c1-11-25-16(17-6-19(32-27-17)20-10-30-13(8-28)9-31-20)5-18(26-11)21(29)24-7-12-2-3-14(22)15(23)4-12/h2-5,13,19-20,28H,6-10H2,1H3,(H,24,29)/t13-,19?,20-/m1/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 481.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-6-[5-[(2R,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 89388159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).