6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

C22H26FN7O4 — CID 59487460

IUPAC6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCCC1COC(Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)n2)CO1
InChIInChI=1S/C22H26FN7O4/c1-4-15-11-34-16(12-33-15)10-30-28-21(27-29-30)18-8-19(26-13(2)25-18)22(31)24-9-14-5-6-17(23)20(7-14)32-3/h5-8,15-16H,4,9-12H2,1-3H3,(H,24,31)
InChIKeyLEYMFJZTYIKSKD-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.71
Rot. Bonds8

About 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide

6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 59487460) has the molecular formula C22H26FN7O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID59487460
Molecular FormulaC22H26FN7O4
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCCC1COC(Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)n2)CO1
InChIInChI=1S/C22H26FN7O4/c1-4-15-11-34-16(12-33-15)10-30-28-21(27-29-30)18-8-19(26-13(2)25-18)22(31)24-9-14-5-6-17(23)20(7-14)32-3/h5-8,15-16H,4,9-12H2,1-3H3,(H,24,31)
InChIKeyLEYMFJZTYIKSKD-UHFFFAOYSA-N
XLogP1.71
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 59487460) is 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is CCC1COC(Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)n2)CO1.
What is the InChIKey of 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is LEYMFJZTYIKSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O4/c1-4-15-11-34-16(12-33-15)10-30-28-21(27-29-30)18-8-19(26-13(2)25-18)22(31)24-9-14-5-6-17(23)20(7-14)32-3/h5-8,15-16H,4,9-12H2,1-3H3,(H,24,31).
What are the key properties of 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-ethyl-1,4-dioxan-2-yl)methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 59487460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).