6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane

C20H29F3N8O — CID 163257371

IUPAC6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane
SMILESCC.N/C(=C\c1c(NCc2cc(N)cc(C(F)(F)F)c2)nc(=O)[nH]c1N)N1CCNCC1
InChIInChI=1S/C18H23F3N8O.C2H6/c19-18(20,21)11-5-10(6-12(22)7-11)9-26-16-13(15(24)27-17(30)28-16)8-14(23)29-3-1-25-2-4-29;1-2/h5-8,25H,1-4,9,22-23H2,(H4,24,26,27,28,30);1-2H3/b14-8+;
InChIKeyICRVXRLWBQIXAU-XHIXCECLSA-N
MW454.50 g/mol
LogP1.75
Rot. Bonds5

About 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane

6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane (PubChem CID 163257371) has the molecular formula C20H29F3N8O and a molecular weight of 454.50 g/mol. Its IUPAC name is 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane.

Molecular Properties

Compound Name6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane
PubChem CID163257371
Molecular FormulaC20H29F3N8O
Molecular Weight454.50 g/mol
Exact Mass454.24
IUPAC Name6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane
SMILESCC.N/C(=C\c1c(NCc2cc(N)cc(C(F)(F)F)c2)nc(=O)[nH]c1N)N1CCNCC1
InChIInChI=1S/C18H23F3N8O.C2H6/c19-18(20,21)11-5-10(6-12(22)7-11)9-26-16-13(15(24)27-17(30)28-16)8-14(23)29-3-1-25-2-4-29;1-2/h5-8,25H,1-4,9,22-23H2,(H4,24,26,27,28,30);1-2H3/b14-8+;
InChIKeyICRVXRLWBQIXAU-XHIXCECLSA-N
XLogP1.75
TPSA151.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-{3-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184236
4-{2-Methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 53184263
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 478243
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-2-ylidene)urea
CID 54566571
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
CID 89119214
1-[3-[1-[(1E)-1-[2-(ethenylamino)pyrrol-3-ylidene]ethyl]piperidin-3-yl]-5-(trifluoromethyl)phenyl]-3-phenylurea
CID 144149647
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(morpholine-4-carbonyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-2-one
CID 155687407
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-1,2,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpiperidin-4-yl)methanone
CID 162762954
6-amino-5-[(E)-2-amino-2-(4-propan-2-ylpiperazin-1-yl)ethenyl]-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-1-methylpyrimidin-2-one
CID 163257250
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
CID 163257662
4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
CID 163257801
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
CID 163365585

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane?
The IUPAC name of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane (CID 163257371) is 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane.
What is the SMILES notation for 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane?
The canonical SMILES for 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane is CC.N/C(=C\c1c(NCc2cc(N)cc(C(F)(F)F)c2)nc(=O)[nH]c1N)N1CCNCC1.
What is the InChIKey of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane?
The InChIKey is ICRVXRLWBQIXAU-XHIXCECLSA-N. The full InChI is InChI=1S/C18H23F3N8O.C2H6/c19-18(20,21)11-5-10(6-12(22)7-11)9-26-16-13(15(24)27-17(30)28-16)8-14(23)29-3-1-25-2-4-29;1-2/h5-8,25H,1-4,9,22-23H2,(H4,24,26,27,28,30);1-2H3/b14-8+;.
What are the key properties of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane?
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane has a molecular weight of 454.50 g/mol, XLogP of 1.75, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane is sourced from PubChem (CID 163257371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).