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

C20H19N7O — CID 11957783

IUPAC1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccccc3)cc1)CCN2
InChIInChI=1S/C20H19N7O/c21-18-17-19(24-12-23-18)22-11-10-16(27-17)13-6-8-15(9-7-13)26-20(28)25-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2,25,26,28)(H3,21,22,23,24)
InChIKeyXSWWFHORGNASLK-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.64
Rot. Bonds3

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

1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea (PubChem CID 11957783) has the molecular formula C20H19N7O and a molecular weight of 373.42 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-phenylurea.

Molecular Properties

Compound Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
PubChem CID11957783
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccccc3)cc1)CCN2
InChIInChI=1S/C20H19N7O/c21-18-17-19(24-12-23-18)22-11-10-16(27-17)13-6-8-15(9-7-13)26-20(28)25-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2,25,26,28)(H3,21,22,23,24)
InChIKeyXSWWFHORGNASLK-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

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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-phenylurea?
The IUPAC name of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea (CID 11957783) is 1-[4-(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-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea is Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccccc3)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-phenylurea?
The InChIKey is XSWWFHORGNASLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O/c21-18-17-19(24-12-23-18)22-11-10-16(27-17)13-6-8-15(9-7-13)26-20(28)25-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H2,25,26,28)(H3,21,22,23,24).
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-phenylurea?
1-[4-(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-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 11957783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).