2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

C28H29ClF3N7O — CID 66709155

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OCC)c2)nc2c1CN(CC(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C28H29ClF3N7O/c1-3-33-26-21-14-38(16-28(30,31)32)13-20(18-8-6-5-7-9-18)25(21)36-27(37-26)35-19-10-11-22(23(12-19)40-4-2)39-15-24(29)34-17-39/h5-12,15,17,20H,3-4,13-14,16H2,1-2H3,(H2,33,35,36,37)
InChIKeyICLTZQRTUPVLDU-UHFFFAOYSA-N
MW572.04 g/mol
LogP6.40
Rot. Bonds9

About 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 66709155) has the molecular formula C28H29ClF3N7O and a molecular weight of 572.04 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID66709155
Molecular FormulaC28H29ClF3N7O
Molecular Weight572.04 g/mol
Exact Mass571.21
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OCC)c2)nc2c1CN(CC(F)(F)F)CC2c1ccccc1
InChIInChI=1S/C28H29ClF3N7O/c1-3-33-26-21-14-38(16-28(30,31)32)13-20(18-8-6-5-7-9-18)25(21)36-27(37-26)35-19-10-11-22(23(12-19)40-4-2)39-15-24(29)34-17-39/h5-12,15,17,20H,3-4,13-14,16H2,1-2H3,(H2,33,35,36,37)
InChIKeyICLTZQRTUPVLDU-UHFFFAOYSA-N
XLogP6.40
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.04
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 66709155) is 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OCC)c2)nc2c1CN(CC(F)(F)F)CC2c1ccccc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is ICLTZQRTUPVLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O/c1-3-33-26-21-14-38(16-28(30,31)32)13-20(18-8-6-5-7-9-18)25(21)36-27(37-26)35-19-10-11-22(23(12-19)40-4-2)39-15-24(29)34-17-39/h5-12,15,17,20H,3-4,13-14,16H2,1-2H3,(H2,33,35,36,37).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 572.04 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-ethoxyphenyl]-4-N-ethyl-8-phenyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 66709155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).