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

C19H25F3N8O — CID 163257662

IUPAC6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
SMILESC[C@@H](Nc1nc(=O)[nH]c(N)c1/C=C(\N)N1CCNCC1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N8O/c1-10(11-6-12(19(20,21)22)8-13(23)7-11)27-17-14(16(25)28-18(31)29-17)9-15(24)30-4-2-26-3-5-30/h6-10,26H,2-5,23-24H2,1H3,(H4,25,27,28,29,31)/b15-9+/t10-/m1/s1
InChIKeyAQBMAJIRCPQUJG-KXUVPBGPSA-N
MW438.46 g/mol
LogP1.29
Rot. Bonds5

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

6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one (PubChem CID 163257662) has the molecular formula C19H25F3N8O and a molecular weight of 438.46 g/mol. Its IUPAC name is 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
PubChem CID163257662
Molecular FormulaC19H25F3N8O
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Name6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
SMILESC[C@@H](Nc1nc(=O)[nH]c(N)c1/C=C(\N)N1CCNCC1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C19H25F3N8O/c1-10(11-6-12(19(20,21)22)8-13(23)7-11)27-17-14(16(25)28-18(31)29-17)9-15(24)30-4-2-26-3-5-30/h6-10,26H,2-5,23-24H2,1H3,(H4,25,27,28,29,31)/b15-9+/t10-/m1/s1
InChIKeyAQBMAJIRCPQUJG-KXUVPBGPSA-N
XLogP1.29
TPSA151.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 51.29
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

US11168102, Example 8.
CID 162680082
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-(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
2-[3-[2-[3-[6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethylamino]propyl]guanidine
CID 122428196
6-(3,4-Difluoro-5-prop-1-en-2-ylphenyl)-4-(4-fluoro-5-methanimidoyl-2-methylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421759
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]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
CID 155686437
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 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) is 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one is C[C@@H](Nc1nc(=O)[nH]c(N)c1/C=C(\N)N1CCNCC1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one?
The InChIKey is AQBMAJIRCPQUJG-KXUVPBGPSA-N. The full InChI is InChI=1S/C19H25F3N8O/c1-10(11-6-12(19(20,21)22)8-13(23)7-11)27-17-14(16(25)28-18(31)29-17)9-15(24)30-4-2-26-3-5-30/h6-10,26H,2-5,23-24H2,1H3,(H4,25,27,28,29,31)/b15-9+/t10-/m1/s1.
What are the key properties of 6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one?
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one has a molecular weight of 438.46 g/mol, XLogP of 1.29, 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-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 163257662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).