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

C16H22N6O2 — CID 91922865

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@@H]1CN(c2ccncn2)C[C@H]1CN(C)C
InChIInChI=1S/C16H22N6O2/c1-11-15(24-10-19-11)16(23)20-13-8-22(7-12(13)6-21(2)3)14-4-5-17-9-18-14/h4-5,9-10,12-13H,6-8H2,1-3H3,(H,20,23)/t12-,13-/m1/s1
InChIKeyMCMSZFCPOMTNMK-CHWSQXEVSA-N
MW330.39 g/mol
LogP0.57
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 91922865) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID91922865
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)N[C@@H]1CN(c2ccncn2)C[C@H]1CN(C)C
InChIInChI=1S/C16H22N6O2/c1-11-15(24-10-19-11)16(23)20-13-8-22(7-12(13)6-21(2)3)14-4-5-17-9-18-14/h4-5,9-10,12-13H,6-8H2,1-3H3,(H,20,23)/t12-,13-/m1/s1
InChIKeyMCMSZFCPOMTNMK-CHWSQXEVSA-N
XLogP0.57
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.57
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]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide (CID 91922865) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=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]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is MCMSZFCPOMTNMK-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-11-15(24-10-19-11)16(23)20-13-8-22(7-12(13)6-21(2)3)14-4-5-17-9-18-14/h4-5,9-10,12-13H,6-8H2,1-3H3,(H,20,23)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.57, 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]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 91922865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).