2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

C20H28F3N10O+ — CID 163738927

IUPAC2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
SMILESC=C(N1CCNCC1)N(CC(F)(F)F)c1nc(-c2cnc(N)[nH+]c2)nc(N2CCOCC2)c1N
InChIInChI=1S/C20H27F3N10O/c1-13(31-4-2-26-3-5-31)33(12-20(21,22)23)18-15(24)17(32-6-8-34-9-7-32)29-16(30-18)14-10-27-19(25)28-11-14/h10-11,26H,1-9,12,24H2,(H2,25,27,28)/p+1
InChIKeyLGBHVPVJEMDTFB-UHFFFAOYSA-O
MW481.51 g/mol
LogP0.10
Rot. Bonds6

About 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (PubChem CID 163738927) has the molecular formula C20H28F3N10O+ and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
PubChem CID163738927
Molecular FormulaC20H28F3N10O+
Molecular Weight481.51 g/mol
Exact Mass481.24
IUPAC Name2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
SMILESC=C(N1CCNCC1)N(CC(F)(F)F)c1nc(-c2cnc(N)[nH+]c2)nc(N2CCOCC2)c1N
InChIInChI=1S/C20H27F3N10O/c1-13(31-4-2-26-3-5-31)33(12-20(21,22)23)18-15(24)17(32-6-8-34-9-7-32)29-16(30-18)14-10-27-19(25)28-11-14/h10-11,26H,1-9,12,24H2,(H2,25,27,28)/p+1
InChIKeyLGBHVPVJEMDTFB-UHFFFAOYSA-O
XLogP0.10
TPSA135.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The IUPAC name of 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (CID 163738927) is 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is C=C(N1CCNCC1)N(CC(F)(F)F)c1nc(-c2cnc(N)[nH+]c2)nc(N2CCOCC2)c1N.
What is the InChIKey of 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The InChIKey is LGBHVPVJEMDTFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27F3N10O/c1-13(31-4-2-26-3-5-31)33(12-20(21,22)23)18-15(24)17(32-6-8-34-9-7-32)29-16(30-18)14-10-27-19(25)28-11-14/h10-11,26H,1-9,12,24H2,(H2,25,27,28)/p+1.
What are the key properties of 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine has a molecular weight of 481.51 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-1-ium-5-yl)-6-morpholin-4-yl-4-N-(1-piperazin-1-ylethenyl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 163738927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).