N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide

C16H20N4O3 — CID 110202471

IUPACN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CO)c(C)o1
InChIInChI=1S/C16H20N4O3/c1-10-6-13(11(2)23-10)15(22)19-14-8-20(7-12(14)9-21)16-17-4-3-5-18-16/h3-6,12,14,21H,7-9H2,1-2H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyDVRZYEQNODDFKA-GXTWGEPZSA-N
MW316.36 g/mol
LogP0.91
Rot. Bonds4

About N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide

N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 110202471) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
PubChem CID110202471
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CO)c(C)o1
InChIInChI=1S/C16H20N4O3/c1-10-6-13(11(2)23-10)15(22)19-14-8-20(7-12(14)9-21)16-17-4-3-5-18-16/h3-6,12,14,21H,7-9H2,1-2H3,(H,19,22)/t12-,14+/m0/s1
InChIKeyDVRZYEQNODDFKA-GXTWGEPZSA-N
XLogP0.91
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide (CID 110202471) is N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CO)c(C)o1.
What is the InChIKey of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is DVRZYEQNODDFKA-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-6-13(11(2)23-10)15(22)19-14-8-20(7-12(14)9-21)16-17-4-3-5-18-16/h3-6,12,14,21H,7-9H2,1-2H3,(H,19,22)/t12-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide?
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 110202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).