N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol

C21H32N4O5 — CID 144993937

IUPACN-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol
SMILESCC(C)(O)O.O=C(NC[C@@H]1CO[C@H](CNC(=O)c2ncccn2)C1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C18H20N4O3.C3H8O2.2H2/c23-17(14-5-2-1-3-6-14)21-10-13-9-15(25-12-13)11-22-18(24)16-19-7-4-8-20-16;1-3(2,4)5;;/h1-8,13,15H,9-12H2,(H,21,23)(H,22,24);4-5H,1-2H3;2*1H/t13-,15+;;;/m1.../s1
InChIKeyXYUQVPICNKCYIQ-MKPITOIQSA-N
MW420.51 g/mol
LogP1.24
Rot. Bonds6

About N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol

N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol (PubChem CID 144993937) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol.

Molecular Properties

Compound NameN-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol
PubChem CID144993937
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC NameN-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol
SMILESCC(C)(O)O.O=C(NC[C@@H]1CO[C@H](CNC(=O)c2ncccn2)C1)c1ccccc1.[H][H].[H][H]
InChIInChI=1S/C18H20N4O3.C3H8O2.2H2/c23-17(14-5-2-1-3-6-14)21-10-13-9-15(25-12-13)11-22-18(24)16-19-7-4-8-20-16;1-3(2,4)5;;/h1-8,13,15H,9-12H2,(H,21,23)(H,22,24);4-5H,1-2H3;2*1H/t13-,15+;;;/m1.../s1
InChIKeyXYUQVPICNKCYIQ-MKPITOIQSA-N
XLogP1.24
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-4-methylbenzamide
CID 144993930
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-3-(dimethylamino)benzamide
CID 144994040
2-chloro-N-[[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]oxolan-2-yl]methyl]benzamide;propane-2,2-diol
CID 144994063
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2-carboxamide
CID 118652204
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
4-(methoxymethoxy)-N-[[5-(phenoxymethyl)oxan-2-yl]methyl]benzamide
CID 58923734
N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 102548684
N-[[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl]methyl]benzamide
CID 10494166
N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896080
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[[5-[(1,3-benzoxazol-2-ylamino)methyl]oxolan-3-yl]methyl]-1-methylimidazole-4-carboxamide
CID 167840382
N-[[(2R,3S,4R)-4-[bis(pyridin-2-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 75536471

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol?
The IUPAC name of N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol (CID 144993937) is N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol.
What is the SMILES notation for N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol?
The canonical SMILES for N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol is CC(C)(O)O.O=C(NC[C@@H]1CO[C@H](CNC(=O)c2ncccn2)C1)c1ccccc1.[H][H].[H][H].
What is the InChIKey of N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol?
The InChIKey is XYUQVPICNKCYIQ-MKPITOIQSA-N. The full InChI is InChI=1S/C18H20N4O3.C3H8O2.2H2/c23-17(14-5-2-1-3-6-14)21-10-13-9-15(25-12-13)11-22-18(24)16-19-7-4-8-20-16;1-3(2,4)5;;/h1-8,13,15H,9-12H2,(H,21,23)(H,22,24);4-5H,1-2H3;2*1H/t13-,15+;;;/m1.../s1.
What are the key properties of N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol?
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol has a molecular weight of 420.51 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]pyrimidine-2-carboxamide;molecular hydrogen;propane-2,2-diol is sourced from PubChem (CID 144993937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).