5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

C11H16F3N5O — CID 136974112

IUPAC5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCC2CCN(CC(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)5-19-2-1-7(4-19)3-16-9-8(15)10(20)18-6-17-9/h6-7H,1-5,15H2,(H2,16,17,18,20)
InChIKeyPPVAHTJVFOWRJC-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.65
Rot. Bonds4

About 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136974112) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
PubChem CID136974112
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCC2CCN(CC(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)5-19-2-1-7(4-19)3-16-9-8(15)10(20)18-6-17-9/h6-7H,1-5,15H2,(H2,16,17,18,20)
InChIKeyPPVAHTJVFOWRJC-UHFFFAOYSA-N
XLogP0.65
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-amino-4-(2-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136976144
5-amino-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974394
5-amino-4-(2-cyclobutylethylamino)-1H-pyrimidin-6-one
CID 136977117
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one
CID 114391986
6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine
CID 80647041
5-bromo-3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 103580083
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 61253564
4,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 60856650
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112567
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 139011822
N-(1H-imidazol-5-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 62763735
6-chloro-2,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 106192696

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (CID 136974112) is 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is Nc1c(NCC2CCN(CC(F)(F)F)C2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is PPVAHTJVFOWRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c12-11(13,14)5-19-2-1-7(4-19)3-16-9-8(15)10(20)18-6-17-9/h6-7H,1-5,15H2,(H2,16,17,18,20).
What are the key properties of 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 291.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).