2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one

C19H29N7O2 — CID 137204460

IUPAC2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)n1
InChIInChI=1S/C19H29N7O2/c1-13-8-14(2)26(22-13)12-18(28)25-7-6-16(11-25)24(5)10-15-9-17(27)21-19(20-15)23(3)4/h8-9,16H,6-7,10-12H2,1-5H3,(H,20,21,27)/t16-/m0/s1
InChIKeyXMBBMOSCUOFJJD-INIZCTEOSA-N
MW387.49 g/mol
LogP0.38
Rot. Bonds6

About 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one

2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one (PubChem CID 137204460) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
PubChem CID137204460
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
SMILESCc1cc(C)n(CC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)n1
InChIInChI=1S/C19H29N7O2/c1-13-8-14(2)26(22-13)12-18(28)25-7-6-16(11-25)24(5)10-15-9-17(27)21-19(20-15)23(3)4/h8-9,16H,6-7,10-12H2,1-5H3,(H,20,21,27)/t16-/m0/s1
InChIKeyXMBBMOSCUOFJJD-INIZCTEOSA-N
XLogP0.38
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-4-[[methyl-[(3S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137204419
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-[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137198720
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
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
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide
CID 137218322
3-[[2-(dimethylamino)-6-oxo-1H-pyrimidin-4-yl]methyl-methylamino]-N-(oxolan-2-ylmethyl)pyrrolidine-1-carboxamide
CID 167960708
4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 167748238
2-(3,5-dimethylpyrazol-1-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65418529
1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 92633517

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one (CID 137204460) is 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one is Cc1cc(C)n(CC(=O)N2CC[C@H](N(C)Cc3cc(=O)[nH]c(N(C)C)n3)C2)n1.
What is the InChIKey of 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
The InChIKey is XMBBMOSCUOFJJD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-13-8-14(2)26(22-13)12-18(28)25-7-6-16(11-25)24(5)10-15-9-17(27)21-19(20-15)23(3)4/h8-9,16H,6-7,10-12H2,1-5H3,(H,20,21,27)/t16-/m0/s1.
What are the key properties of 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one?
2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one has a molecular weight of 387.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[[[(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137204460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).