2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

C26H28F3N7O3 — CID 142147349

IUPAC2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC1CC(C(N)=O)n2c1nc(NC(=O)Nc1ccc(N(C)C)cc1)c(NCc1cccc(C(F)(F)F)c1)c2=O
InChIInChI=1S/C26H28F3N7O3/c1-14-11-19(21(30)37)36-23(14)33-22(34-25(39)32-17-7-9-18(10-8-17)35(2)3)20(24(36)38)31-13-15-5-4-6-16(12-15)26(27,28)29/h4-10,12,14,19,31H,11,13H2,1-3H3,(H2,30,37)(H2,32,34,39)
InChIKeyQEGXVEQPYLOTNK-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.12
Rot. Bonds7

About 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide

2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 142147349) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID142147349
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILESCC1CC(C(N)=O)n2c1nc(NC(=O)Nc1ccc(N(C)C)cc1)c(NCc1cccc(C(F)(F)F)c1)c2=O
InChIInChI=1S/C26H28F3N7O3/c1-14-11-19(21(30)37)36-23(14)33-22(34-25(39)32-17-7-9-18(10-8-17)35(2)3)20(24(36)38)31-13-15-5-4-6-16(12-15)26(27,28)29/h4-10,12,14,19,31H,11,13H2,1-3H3,(H2,30,37)(H2,32,34,39)
InChIKeyQEGXVEQPYLOTNK-UHFFFAOYSA-N
XLogP4.12
TPSA134.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
(6S,8S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 142846935
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 18922799
2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea
CID 45482159
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 112831729
2-(benzylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
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1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90581736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 142147349) is 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is CC1CC(C(N)=O)n2c1nc(NC(=O)Nc1ccc(N(C)C)cc1)c(NCc1cccc(C(F)(F)F)c1)c2=O.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is QEGXVEQPYLOTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-14-11-19(21(30)37)36-23(14)33-22(34-25(39)32-17-7-9-18(10-8-17)35(2)3)20(24(36)38)31-13-15-5-4-6-16(12-15)26(27,28)29/h4-10,12,14,19,31H,11,13H2,1-3H3,(H2,30,37)(H2,32,34,39).
What are the key properties of 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]carbamoylamino]-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 142147349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).