1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

C21H20FN7O — CID 15941247

IUPAC1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(C3=Nc4c(N)ncnc4NCC3)cc2)c1
InChIInChI=1S/C21H20FN7O/c1-12-2-7-15(22)17(10-12)29-21(30)27-14-5-3-13(4-6-14)16-8-9-24-20-18(28-16)19(23)25-11-26-20/h2-7,10-11H,8-9H2,1H3,(H2,27,29,30)(H3,23,24,25,26)
InChIKeyDNLUUFFUPPKOJE-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.09
Rot. Bonds3

About 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 15941247) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID15941247
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(C3=Nc4c(N)ncnc4NCC3)cc2)c1
InChIInChI=1S/C21H20FN7O/c1-12-2-7-15(22)17(10-12)29-21(30)27-14-5-3-13(4-6-14)16-8-9-24-20-18(28-16)19(23)25-11-26-20/h2-7,10-11H,8-9H2,1H3,(H2,27,29,30)(H3,23,24,25,26)
InChIKeyDNLUUFFUPPKOJE-UHFFFAOYSA-N
XLogP4.09
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
1,3-diethyl-5-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647078
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121596789
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
(3R,4R)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16203151
(3R,4S)-1-(6-phenylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 23647106
1-Methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819605
2-(Phenylamino)-6-(3-acetamidophenyl)pyrazine
CID 11515006
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Pyridin-2-Yl-Urea
CID 117967567
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Naphthalen-1-Yl-Urea
CID 117968174

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 15941247) is 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(C3=Nc4c(N)ncnc4NCC3)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is DNLUUFFUPPKOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-12-2-7-15(22)17(10-12)29-21(30)27-14-5-3-13(4-6-14)16-8-9-24-20-18(28-16)19(23)25-11-26-20/h2-7,10-11H,8-9H2,1H3,(H2,27,29,30)(H3,23,24,25,26).
What are the key properties of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 405.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 15941247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).