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

C21H18F3N7O — CID 15941529

IUPAC1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)13-3-7-15(8-4-13)30-20(32)29-14-5-1-12(2-6-14)16-9-10-26-19-17(31-16)18(25)27-11-28-19/h1-8,11H,9-10H2,(H2,29,30,32)(H3,25,26,27,28)
InChIKeyGACBELOLIOXYRT-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.66
Rot. Bonds3

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

1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 15941529) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 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-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID15941529
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)13-3-7-15(8-4-13)30-20(32)29-14-5-1-12(2-6-14)16-9-10-26-19-17(31-16)18(25)27-11-28-19/h1-8,11H,9-10H2,(H2,29,30,32)(H3,25,26,27,28)
InChIKeyGACBELOLIOXYRT-UHFFFAOYSA-N
XLogP4.66
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.66
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-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 15941529) is 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)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-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GACBELOLIOXYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)13-3-7-15(8-4-13)30-20(32)29-14-5-1-12(2-6-14)16-9-10-26-19-17(31-16)18(25)27-11-28-19/h1-8,11H,9-10H2,(H2,29,30,32)(H3,25,26,27,28).
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-[4-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 441.42 g/mol, XLogP of 4.66, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 15941529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).