[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium

C20H28F2N5O3+ — CID 8688278

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCCCCn1c(N)c(N(CC)C(=O)C[NH2+][C@H](C)c2ccc(F)cc2F)c(=O)[nH]c1=O
InChIInChI=1S/C20H27F2N5O3/c1-4-6-9-27-18(23)17(19(29)25-20(27)30)26(5-2)16(28)11-24-12(3)14-8-7-13(21)10-15(14)22/h7-8,10,12,24H,4-6,9,11,23H2,1-3H3,(H,25,29,30)/p+1/t12-/m1/s1
InChIKeyZYNMKVCWDAPFSW-GFCCVEGCSA-O
MW424.47 g/mol
LogP0.87
Rot. Bonds9

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium (PubChem CID 8688278) has the molecular formula C20H28F2N5O3+ and a molecular weight of 424.47 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
PubChem CID8688278
Molecular FormulaC20H28F2N5O3+
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCCCCn1c(N)c(N(CC)C(=O)C[NH2+][C@H](C)c2ccc(F)cc2F)c(=O)[nH]c1=O
InChIInChI=1S/C20H27F2N5O3/c1-4-6-9-27-18(23)17(19(29)25-20(27)30)26(5-2)16(28)11-24-12(3)14-8-7-13(21)10-15(14)22/h7-8,10,12,24H,4-6,9,11,23H2,1-3H3,(H,25,29,30)/p+1/t12-/m1/s1
InChIKeyZYNMKVCWDAPFSW-GFCCVEGCSA-O
XLogP0.87
TPSA117.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium (CID 8688278) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium is CCCCn1c(N)c(N(CC)C(=O)C[NH2+][C@H](C)c2ccc(F)cc2F)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The InChIKey is ZYNMKVCWDAPFSW-GFCCVEGCSA-O. The full InChI is InChI=1S/C20H27F2N5O3/c1-4-6-9-27-18(23)17(19(29)25-20(27)30)26(5-2)16(28)11-24-12(3)14-8-7-13(21)10-15(14)22/h7-8,10,12,24H,4-6,9,11,23H2,1-3H3,(H,25,29,30)/p+1/t12-/m1/s1.
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium has a molecular weight of 424.47 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 8688278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).