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

C18H26N6O3 — CID 91923221

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOCc1c(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)noc1C
InChIInChI=1S/C18H26N6O3/c1-12-14(11-26-4)16(22-27-12)17(25)21-15-10-24(9-13(15)8-23(2)3)18-19-6-5-7-20-18/h5-7,13,15H,8-11H2,1-4H3,(H,21,25)/t13-,15-/m1/s1
InChIKeyWTHJIMCPIPNUNK-UKRRQHHQSA-N
MW374.45 g/mol
LogP0.72
Rot. Bonds7

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 91923221) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID91923221
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOCc1c(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)noc1C
InChIInChI=1S/C18H26N6O3/c1-12-14(11-26-4)16(22-27-12)17(25)21-15-10-24(9-13(15)8-23(2)3)18-19-6-5-7-20-18/h5-7,13,15H,8-11H2,1-4H3,(H,21,25)/t13-,15-/m1/s1
InChIKeyWTHJIMCPIPNUNK-UKRRQHHQSA-N
XLogP0.72
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide (CID 91923221) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide is COCc1c(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)noc1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WTHJIMCPIPNUNK-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-12-14(11-26-4)16(22-27-12)17(25)21-15-10-24(9-13(15)8-23(2)3)18-19-6-5-7-20-18/h5-7,13,15H,8-11H2,1-4H3,(H,21,25)/t13-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 91923221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).