2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

C14H17F3N6OS — CID 137179511

IUPAC2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C14H17F3N6OS/c1-22(5-8-4-11(24)21-12(18)19-8)9-2-3-23(6-9)13-20-10(7-25-13)14(15,16)17/h4,7,9H,2-3,5-6H2,1H3,(H3,18,19,21,24)/t9-/m1/s1
InChIKeyBGKCOVYWCXJYOB-SECBINFHSA-N
MW374.39 g/mol
LogP1.54
Rot. Bonds4

About 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one

2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (PubChem CID 137179511) has the molecular formula C14H17F3N6OS and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
PubChem CID137179511
Molecular FormulaC14H17F3N6OS
Molecular Weight374.39 g/mol
Exact Mass374.11
IUPAC Name2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESCN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C14H17F3N6OS/c1-22(5-8-4-11(24)21-12(18)19-8)9-2-3-23(6-9)13-20-10(7-25-13)14(15,16)17/h4,7,9H,2-3,5-6H2,1H3,(H3,18,19,21,24)/t9-/m1/s1
InChIKeyBGKCOVYWCXJYOB-SECBINFHSA-N
XLogP1.54
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one (CID 137179511) is 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is CN(Cc1cc(=O)[nH]c(N)n1)[C@@H]1CCN(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is BGKCOVYWCXJYOB-SECBINFHSA-N. The full InChI is InChI=1S/C14H17F3N6OS/c1-22(5-8-4-11(24)21-12(18)19-8)9-2-3-23(6-9)13-20-10(7-25-13)14(15,16)17/h4,7,9H,2-3,5-6H2,1H3,(H3,18,19,21,24)/t9-/m1/s1.
What are the key properties of 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 374.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[methyl-[(3R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137179511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).