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

C20H19N7O — CID 15941243

IUPAC1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
SMILESNc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2
InChIInChI=1S/C20H19N7O/c21-18-17-19(24-12-23-18)22-10-9-16(27-17)13-5-4-8-15(11-13)26-20(28)25-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,25,26,28)(H3,21,22,23,24)
InChIKeyNTRQSBNWMYCCJY-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.64
Rot. Bonds3

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

1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea (PubChem CID 15941243) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
PubChem CID15941243
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
SMILESNc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2
InChIInChI=1S/C20H19N7O/c21-18-17-19(24-12-23-18)22-10-9-16(27-17)13-5-4-8-15(11-13)26-20(28)25-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,25,26,28)(H3,21,22,23,24)
InChIKeyNTRQSBNWMYCCJY-UHFFFAOYSA-N
XLogP3.64
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

Prt-060318
CID 11493841
N-(2-phenylethyl)quinazolin-4-amine
CID 198909
N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
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
2,4-Disubstituted Pyrimidine 2b
CID 5329415
methyl N-(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 459854
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
8-(4-Aminophenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pteridin-7-one
CID 145360635
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
N-(3-phenylpropyl)quinazolin-4-amine
CID 44288306

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)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea (CID 15941243) is 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea is Nc1ncnc2c1N=C(c1cccc(NC(=O)Nc3ccccc3)c1)CCN2.
What is the InChIKey of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea?
The InChIKey is NTRQSBNWMYCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c21-18-17-19(24-12-23-18)22-10-9-16(27-17)13-5-4-8-15(11-13)26-20(28)25-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,25,26,28)(H3,21,22,23,24).
What are the key properties of 1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea?
1-[3-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea has a molecular weight of 373.42 g/mol, XLogP of 3.64, 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)phenyl]-3-phenylurea is sourced from PubChem (CID 15941243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).