3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide

C18H26N6O3 — CID 137218322

IUPAC3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESCN(C)c1nc(CN(C)C2CCN(C(=O)NCc3ccoc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H26N6O3/c1-22(2)17-20-14(8-16(25)21-17)10-23(3)15-4-6-24(11-15)18(26)19-9-13-5-7-27-12-13/h5,7-8,12,15H,4,6,9-11H2,1-3H3,(H,19,26)(H,20,21,25)
InChIKeyVCJGQIOKXCIEQN-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.84
Rot. Bonds6

About 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide

3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 137218322) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID137218322
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESCN(C)c1nc(CN(C)C2CCN(C(=O)NCc3ccoc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H26N6O3/c1-22(2)17-20-14(8-16(25)21-17)10-23(3)15-4-6-24(11-15)18(26)19-9-13-5-7-27-12-13/h5,7-8,12,15H,4,6,9-11H2,1-3H3,(H,19,26)(H,20,21,25)
InChIKeyVCJGQIOKXCIEQN-UHFFFAOYSA-N
XLogP0.84
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide (CID 137218322) is 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide is CN(C)c1nc(CN(C)C2CCN(C(=O)NCc3ccoc3)C2)cc(=O)[nH]1.
What is the InChIKey of 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is VCJGQIOKXCIEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-22(2)17-20-14(8-16(25)21-17)10-23(3)15-4-6-24(11-15)18(26)19-9-13-5-7-27-12-13/h5,7-8,12,15H,4,6,9-11H2,1-3H3,(H,19,26)(H,20,21,25).
What are the key properties of 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide?
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 137218322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).