2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C14H17F3N4O — CID 135621412

IUPAC2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(CC3CCCC(C(F)(F)F)C3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h6-7,9,19H,1-5H2,(H3,18,20,21,22)
InChIKeySBRMCLIMRSOKFU-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.74
Rot. Bonds2

About 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135621412) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135621412
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESNc1nc2c(CC3CCCC(C(F)(F)F)C3)c[nH]c2c(=O)[nH]1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h6-7,9,19H,1-5H2,(H3,18,20,21,22)
InChIKeySBRMCLIMRSOKFU-UHFFFAOYSA-N
XLogP2.74
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Peldesine
CID 135413525
[5-(2-Amino-4-Oxo-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidin-7-Yl)-1,1-Difluoropentyl]phosphonic Acid
CID 135566455
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
9-[6'',6''-Difluoro-6''-(diethylphosphono)hexyl]-9-deazaguanine
CID 136066048
9-[7'',7''-Difluoro-7''-(diethylphosphono)heptyl]-9-deazaguanine
CID 136066049
2-Amino-7-(8-diethoxyphosphoryl-8,8-difluorooctyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136066050
2-Amino-7-(3-trifluoromethyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135400988
2-Amino-7-(3-methyl-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412717
2-Amino-7-(3-fluoro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135412719
2-amino-7-benzyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135433598
7-Benzyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135449028
2-Amino-7-(4-chloro-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135457964

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135621412) is 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is Nc1nc2c(CC3CCCC(C(F)(F)F)C3)c[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is SBRMCLIMRSOKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)9-3-1-2-7(5-9)4-8-6-19-11-10(8)20-13(18)21-12(11)22/h6-7,9,19H,1-5H2,(H3,18,20,21,22).
What are the key properties of 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 314.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[[3-(trifluoromethyl)cyclohexyl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135621412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).