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

C20H18ClN7O — CID 15941394

IUPAC1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2
InChIInChI=1S/C20H18ClN7O/c21-13-2-1-3-15(10-13)27-20(29)26-14-6-4-12(5-7-14)16-8-9-23-19-17(28-16)18(22)24-11-25-19/h1-7,10-11H,8-9H2,(H2,26,27,29)(H3,22,23,24,25)
InChIKeyZXQPAYCROYPEFR-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.29
Rot. Bonds3

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

1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea (PubChem CID 15941394) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 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-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea
PubChem CID15941394
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2
InChIInChI=1S/C20H18ClN7O/c21-13-2-1-3-15(10-13)27-20(29)26-14-6-4-12(5-7-14)16-8-9-23-19-17(28-16)18(22)24-11-25-19/h1-7,10-11H,8-9H2,(H2,26,27,29)(H3,22,23,24,25)
InChIKeyZXQPAYCROYPEFR-UHFFFAOYSA-N
XLogP4.29
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea (CID 15941394) is 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)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-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea is Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cccc(Cl)c3)cc1)CCN2.
What is the InChIKey of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea?
The InChIKey is ZXQPAYCROYPEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c21-13-2-1-3-15(10-13)27-20(29)26-14-6-4-12(5-7-14)16-8-9-23-19-17(28-16)18(22)24-11-25-19/h1-7,10-11H,8-9H2,(H2,26,27,29)(H3,22,23,24,25).
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-(3-chlorophenyl)urea?
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-(3-chlorophenyl)urea has a molecular weight of 407.87 g/mol, XLogP of 4.29, 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-(3-chlorophenyl)urea is sourced from PubChem (CID 15941394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).