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

C21H17ClF3N7O — CID 15941393

IUPAC1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2
InChIInChI=1S/C21H17ClF3N7O/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)16-7-8-27-19-17(32-16)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,33)(H3,26,27,28,29)
InChIKeyFVARFCVQRUETKP-UHFFFAOYSA-N
MW475.86 g/mol
LogP5.31
Rot. Bonds3

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

1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 15941393) has the molecular formula C21H17ClF3N7O and a molecular weight of 475.86 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-chloro-3-(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-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID15941393
Molecular FormulaC21H17ClF3N7O
Molecular Weight475.86 g/mol
Exact Mass475.11
IUPAC Name1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)CCN2
InChIInChI=1S/C21H17ClF3N7O/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)16-7-8-27-19-17(32-16)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,33)(H3,26,27,28,29)
InChIKeyFVARFCVQRUETKP-UHFFFAOYSA-N
XLogP5.31
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.86
LogP ≤ 55.31
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-chloro-3-(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-chloro-3-(trifluoromethyl)phenyl]urea (CID 15941393) is 1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(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-chloro-3-(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-chloro-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)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-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FVARFCVQRUETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O/c22-15-6-5-13(9-14(15)21(23,24)25)31-20(33)30-12-3-1-11(2-4-12)16-7-8-27-19-17(32-16)18(26)28-10-29-19/h1-6,9-10H,7-8H2,(H2,30,31,33)(H3,26,27,28,29).
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-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 475.86 g/mol, XLogP of 5.31, 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-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 15941393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).