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

C20H22FN7O4 — CID 25147535

IUPAC6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C20H22FN7O4/c1-12-23-16(19-25-27-28(26-19)10-14-11-31-5-6-32-14)8-17(24-12)20(29)22-9-13-3-4-15(21)18(7-13)30-2/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,22,29)
InChIKeyGZMUDEXSAXCPPE-UHFFFAOYSA-N
MW443.44 g/mol
LogP0.93
Rot. Bonds7

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

6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 25147535) has the molecular formula C20H22FN7O4 and a molecular weight of 443.44 g/mol. Its IUPAC name is 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID25147535
Molecular FormulaC20H22FN7O4
Molecular Weight443.44 g/mol
Exact Mass443.17
IUPAC Name6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
SMILESCOc1cc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)nc(C)n2)ccc1F
InChIInChI=1S/C20H22FN7O4/c1-12-23-16(19-25-27-28(26-19)10-14-11-31-5-6-32-14)8-17(24-12)20(29)22-9-13-3-4-15(21)18(7-13)30-2/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,22,29)
InChIKeyGZMUDEXSAXCPPE-UHFFFAOYSA-N
XLogP0.93
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide (CID 25147535) is 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(-c3nnn(CC4COCCO4)n3)nc(C)n2)ccc1F.
What is the InChIKey of 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is GZMUDEXSAXCPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O4/c1-12-23-16(19-25-27-28(26-19)10-14-11-31-5-6-32-14)8-17(24-12)20(29)22-9-13-3-4-15(21)18(7-13)30-2/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,22,29).
What are the key properties of 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide?
6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 443.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 25147535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).