4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H17F3N4O2 — CID 118906124

IUPAC4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCCCO3)nc1NC1CC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)12-9-21-16(24-15(12)22-10-2-3-10)23-11-4-5-13-14(8-11)26-7-1-6-25-13/h4-5,8-10H,1-3,6-7H2,(H2,21,22,23,24)
InChIKeyKDBZMDYBJJGQDJ-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.97
Rot. Bonds4

About 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118906124) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118906124
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)OCCCO3)nc1NC1CC1
InChIInChI=1S/C17H17F3N4O2/c18-17(19,20)12-9-21-16(24-15(12)22-10-2-3-10)23-11-4-5-13-14(8-11)26-7-1-6-25-13/h4-5,8-10H,1-3,6-7H2,(H2,21,22,23,24)
InChIKeyKDBZMDYBJJGQDJ-UHFFFAOYSA-N
XLogP3.97
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118906124) is 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2ccc3c(c2)OCCCO3)nc1NC1CC1.
What is the InChIKey of 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KDBZMDYBJJGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c18-17(19,20)12-9-21-16(24-15(12)22-10-2-3-10)23-11-4-5-13-14(8-11)26-7-1-6-25-13/h4-5,8-10H,1-3,6-7H2,(H2,21,22,23,24).
What are the key properties of 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 366.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118906124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).