4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane

C38H50F6N12O7 — CID 158178939

IUPAC4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane
SMILESC.C.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C(F)(F)F)nc2)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(C(F)(F)F)nc1)CC(=O)N2
InChIInChI=1S/C19H23F3N6O5.C17H19F3N6O2.2CH4/c1-3-5-8-33-18-25-16(23)15(28(30)31)17(26-18)27(11-14(29)32-4-2)10-12-6-7-13(24-9-12)19(20,21)22;1-2-3-6-28-16-24-14(21)13-15(25-16)26(9-12(27)23-13)8-10-4-5-11(22-7-10)17(18,19)20;;/h6-7,9H,3-5,8,10-11H2,1-2H3,(H2,23,25,26);4-5,7H,2-3,6,8-9H2,1H3,(H,23,27)(H2,21,24,25);2*1H4
InChIKeyFYIODTMTTSNTIS-UHFFFAOYSA-N
MW900.88 g/mol
LogP7.01
Rot. Bonds17

About 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane

4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane (PubChem CID 158178939) has the molecular formula C38H50F6N12O7 and a molecular weight of 900.88 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane
PubChem CID158178939
Molecular FormulaC38H50F6N12O7
Molecular Weight900.88 g/mol
Exact Mass900.38
IUPAC Name4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane
SMILESC.C.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C(F)(F)F)nc2)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(C(F)(F)F)nc1)CC(=O)N2
InChIInChI=1S/C19H23F3N6O5.C17H19F3N6O2.2CH4/c1-3-5-8-33-18-25-16(23)15(28(30)31)17(26-18)27(11-14(29)32-4-2)10-12-6-7-13(24-9-12)19(20,21)22;1-2-3-6-28-16-24-14(21)13-15(25-16)26(9-12(27)23-13)8-10-4-5-11(22-7-10)17(18,19)20;;/h6-7,9H,3-5,8,10-11H2,1-2H3,(H2,23,25,26);4-5,7H,2-3,6,8-9H2,1H3,(H,23,27)(H2,21,24,25);2*1H4
InChIKeyFYIODTMTTSNTIS-UHFFFAOYSA-N
XLogP7.01
TPSA252.86 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.88
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane?
The IUPAC name of 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane (CID 158178939) is 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane.
What is the SMILES notation for 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane?
The canonical SMILES for 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane is C.C.CCCCOc1nc(N)c([N+](=O)[O-])c(N(CC(=O)OCC)Cc2ccc(C(F)(F)F)nc2)n1.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(C(F)(F)F)nc1)CC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane?
The InChIKey is FYIODTMTTSNTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O5.C17H19F3N6O2.2CH4/c1-3-5-8-33-18-25-16(23)15(28(30)31)17(26-18)27(11-14(29)32-4-2)10-12-6-7-13(24-9-12)19(20,21)22;1-2-3-6-28-16-24-14(21)13-15(25-16)26(9-12(27)23-13)8-10-4-5-11(22-7-10)17(18,19)20;;/h6-7,9H,3-5,8,10-11H2,1-2H3,(H2,23,25,26);4-5,7H,2-3,6,8-9H2,1H3,(H,23,27)(H2,21,24,25);2*1H4.
What are the key properties of 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane?
4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane has a molecular weight of 900.88 g/mol, XLogP of 7.01, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-8-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropteridin-6-one;ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetate;methane is sourced from PubChem (CID 158178939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).