4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one

C21H29N5O2 — CID 137198665

IUPAC4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(CN(C)[C@@H]2CCN(Cc3ccc4c(c3)CCO4)C2)cc(=O)[nH]1
InChIInChI=1S/C21H29N5O2/c1-24(2)21-22-17(11-20(27)23-21)13-25(3)18-6-8-26(14-18)12-15-4-5-19-16(10-15)7-9-28-19/h4-5,10-11,18H,6-9,12-14H2,1-3H3,(H,22,23,27)/t18-/m1/s1
InChIKeyKJQAVACXMBPKCU-GOSISDBHSA-N
MW383.50 g/mol
LogP1.48
Rot. Bonds6

About 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 137198665) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID137198665
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(CN(C)[C@@H]2CCN(Cc3ccc4c(c3)CCO4)C2)cc(=O)[nH]1
InChIInChI=1S/C21H29N5O2/c1-24(2)21-22-17(11-20(27)23-21)13-25(3)18-6-8-26(14-18)12-15-4-5-19-16(10-15)7-9-28-19/h4-5,10-11,18H,6-9,12-14H2,1-3H3,(H,22,23,27)/t18-/m1/s1
InChIKeyKJQAVACXMBPKCU-GOSISDBHSA-N
XLogP1.48
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)-4-[[[(3R)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137242358
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129007714
4-[(3R)-3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]pyrrolidin-1-yl]benzonitrile
CID 137204393
2-(dimethylamino)-4-[[methyl(pyrrolidin-3-yl)amino]methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 137049928
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 91921011
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
2-(dimethylamino)-4-[[methyl-[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137198720
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678269
N-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63240821

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 137198665) is 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one is CN(C)c1nc(CN(C)[C@@H]2CCN(Cc3ccc4c(c3)CCO4)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is KJQAVACXMBPKCU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-24(2)21-22-17(11-20(27)23-21)13-25(3)18-6-8-26(14-18)12-15-4-5-19-16(10-15)7-9-28-19/h4-5,10-11,18H,6-9,12-14H2,1-3H3,(H,22,23,27)/t18-/m1/s1.
What are the key properties of 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 383.50 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137198665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).