1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H20F3N7O — CID 67132791

IUPAC1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C1=Nc2c(N)ncnc2NCC1
InChIInChI=1S/C22H20F3N7O/c1-12-5-6-15(31-21(33)30-14-4-2-3-13(9-14)22(23,24)25)10-16(12)17-7-8-27-20-18(32-17)19(26)28-11-29-20/h2-6,9-11H,7-8H2,1H3,(H2,30,31,33)(H3,26,27,28,29)
InChIKeyJDDPEKMDUOQUNF-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.97
Rot. Bonds3

About 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67132791) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID67132791
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C1=Nc2c(N)ncnc2NCC1
InChIInChI=1S/C22H20F3N7O/c1-12-5-6-15(31-21(33)30-14-4-2-3-13(9-14)22(23,24)25)10-16(12)17-7-8-27-20-18(32-17)19(26)28-11-29-20/h2-6,9-11H,7-8H2,1H3,(H2,30,31,33)(H3,26,27,28,29)
InChIKeyJDDPEKMDUOQUNF-UHFFFAOYSA-N
XLogP4.97
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
CID 15941243
1-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90524961
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67355830
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11487494
1-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122419229
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[4-(5-amino-8-pyrrolidin-3-yl-2,4-diaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123693515
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67132791) is 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C1=Nc2c(N)ncnc2NCC1.
What is the InChIKey of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JDDPEKMDUOQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-12-5-6-15(31-21(33)30-14-4-2-3-13(9-14)22(23,24)25)10-16(12)17-7-8-27-20-18(32-17)19(26)28-11-29-20/h2-6,9-11H,7-8H2,1H3,(H2,30,31,33)(H3,26,27,28,29).
What are the key properties of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 455.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67132791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).