N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C17H24N6O2 — CID 91922880

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@@H]1CN(c2ccncn2)C[C@H]1CN(C)C
InChIInChI=1S/C17H24N6O2/c1-11-16(12(2)25-21-11)17(24)20-14-9-23(8-13(14)7-22(3)4)15-5-6-18-10-19-15/h5-6,10,13-14H,7-9H2,1-4H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyJTPNFHUWVJKUGK-ZIAGYGMSSA-N
MW344.42 g/mol
LogP0.88
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 91922880) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID91922880
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N[C@@H]1CN(c2ccncn2)C[C@H]1CN(C)C
InChIInChI=1S/C17H24N6O2/c1-11-16(12(2)25-21-11)17(24)20-14-9-23(8-13(14)7-22(3)4)15-5-6-18-10-19-15/h5-6,10,13-14H,7-9H2,1-4H3,(H,20,24)/t13-,14-/m1/s1
InChIKeyJTPNFHUWVJKUGK-ZIAGYGMSSA-N
XLogP0.88
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 91922880) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N[C@@H]1CN(c2ccncn2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is JTPNFHUWVJKUGK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11-16(12(2)25-21-11)17(24)20-14-9-23(8-13(14)7-22(3)4)15-5-6-18-10-19-15/h5-6,10,13-14H,7-9H2,1-4H3,(H,20,24)/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 91922880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).