2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

C20H28N6O2 — CID 137204419

IUPAC2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)cn1
InChIInChI=1S/C20H28N6O2/c1-14-5-6-15(11-21-14)9-19(28)26-8-7-17(13-26)25(4)12-16-10-18(27)23-20(22-16)24(2)3/h5-6,10-11,17H,7-9,12-13H2,1-4H3,(H,22,23,27)/t17-/m0/s1
InChIKeyJPKKRQQGHWTJBH-KRWDZBQOSA-N
MW384.48 g/mol
LogP0.81
Rot. Bonds6

About 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (PubChem CID 137204419) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
PubChem CID137204419
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)cn1
InChIInChI=1S/C20H28N6O2/c1-14-5-6-15(11-21-14)9-19(28)26-8-7-17(13-26)25(4)12-16-10-18(27)23-20(22-16)24(2)3/h5-6,10-11,17H,7-9,12-13H2,1-4H3,(H,22,23,27)/t17-/m0/s1
InChIKeyJPKKRQQGHWTJBH-KRWDZBQOSA-N
XLogP0.81
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137204460
2-(dimethylamino)-4-[[methyl-[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137198720
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137204441
2-(dimethylamino)-4-[[methyl-[1-(4-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218308
2-(dimethylamino)-4-[[methyl-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137218267
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(4,5-dimethyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxamide
CID 167952236
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
CID 137218322
2-(dimethylamino)-4-[[[(3R)-1-(5-ethyl-3-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137242328
4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 167748238
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(oxolan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 167960708
1-[(3S)-3-methylpiperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125134639
2-(dimethylamino)-4-[[methyl(pyrrolidin-3-yl)amino]methyl]-1H-pyrimidin-6-one;dihydrochloride
CID 137049928

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (CID 137204419) is 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is Cc1ccc(CC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)cn1.
What is the InChIKey of 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is JPKKRQQGHWTJBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14-5-6-15(11-21-14)9-19(28)26-8-7-17(13-26)25(4)12-16-10-18(27)23-20(22-16)24(2)3/h5-6,10-11,17H,7-9,12-13H2,1-4H3,(H,22,23,27)/t17-/m0/s1.
What are the key properties of 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 384.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137204419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).