2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

C18H25N5O2S — CID 137242343

IUPAC2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(C(=O)N2CC[C@@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)s1
InChIInChI=1S/C18H25N5O2S/c1-11(2)14-4-5-15(26-14)17(25)23-7-6-13(10-23)22(3)9-12-8-16(24)21-18(19)20-12/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H3,19,20,21,24)/t13-/m1/s1
InChIKeyXCXBVKJDUUOFRG-CYBMUJFWSA-N
MW375.50 g/mol
LogP1.88
Rot. Bonds5

About 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (PubChem CID 137242343) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
PubChem CID137242343
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(C(=O)N2CC[C@@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)s1
InChIInChI=1S/C18H25N5O2S/c1-11(2)14-4-5-15(26-14)17(25)23-7-6-13(10-23)22(3)9-12-8-16(24)21-18(19)20-12/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H3,19,20,21,24)/t13-/m1/s1
InChIKeyXCXBVKJDUUOFRG-CYBMUJFWSA-N
XLogP1.88
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-[[methyl-[1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137216366
2-amino-4-[[[1-(3-ethylsulfanylpyrazine-2-carbonyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 139011211
2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137179542
(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]-N-[(1-cyclopropylcyclobutyl)methyl]pyrrolidine-1-carboxamide
CID 137179509
2-amino-4-[[methyl-[(3S)-1-[3-(5-methylfuran-2-yl)propanoyl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137242317
4-[(3R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]benzonitrile
CID 137201191
4-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 128972682
2-amino-4-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 136817925
2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
CID 137179511
N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 146145939
4-[[[1-[3-chloro-5-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 167748238
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137204441

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (CID 137242343) is 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is CC(C)c1ccc(C(=O)N2CC[C@@H](N(C)Cc3cc(=O)[nH]c(N)n3)C2)s1.
What is the InChIKey of 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is XCXBVKJDUUOFRG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-11(2)14-4-5-15(26-14)17(25)23-7-6-13(10-23)22(3)9-12-8-16(24)21-18(19)20-12/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H3,19,20,21,24)/t13-/m1/s1.
What are the key properties of 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 375.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[methyl-[(3R)-1-(5-propan-2-ylthiophene-2-carbonyl)pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137242343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).