1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H20F3N7O — CID 15941390

IUPAC1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N7O/c1-12-5-6-13(16-7-8-27-20-18(31-16)19(26)28-11-29-20)9-17(12)32-21(33)30-15-4-2-3-14(10-15)22(23,24)25/h2-6,9-11H,7-8H2,1H3,(H2,30,32,33)(H3,26,27,28,29)
InChIKeyMDHJZTYSOIXDLA-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.97
Rot. Bonds3

About 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 15941390) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID15941390
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N7O/c1-12-5-6-13(16-7-8-27-20-18(31-16)19(26)28-11-29-20)9-17(12)32-21(33)30-15-4-2-3-14(10-15)22(23,24)25/h2-6,9-11H,7-8H2,1H3,(H2,30,32,33)(H3,26,27,28,29)
InChIKeyMDHJZTYSOIXDLA-UHFFFAOYSA-N
XLogP4.97
TPSA117.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 15941390) is 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(C2=Nc3c(N)ncnc3NCC2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MDHJZTYSOIXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-12-5-6-13(16-7-8-27-20-18(31-16)19(26)28-11-29-20)9-17(12)32-21(33)30-15-4-2-3-14(10-15)22(23,24)25/h2-6,9-11H,7-8H2,1H3,(H2,30,32,33)(H3,26,27,28,29).
What are the key properties of 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 455.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 15941390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).