N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide

C22H27FN4O2 — CID 53193935

IUPACN-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CCc3nc(N4CCC(C)CC4)ncc3C2)cc1F
InChIInChI=1S/C22H27FN4O2/c1-14-7-9-27(10-8-14)22-24-13-16-11-15(3-5-19(16)26-22)21(28)25-17-4-6-20(29-2)18(23)12-17/h4,6,12-15H,3,5,7-11H2,1-2H3,(H,25,28)
InChIKeyLTFXJUPVHUVCQD-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.60
Rot. Bonds4

About N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide

N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide (PubChem CID 53193935) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
PubChem CID53193935
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide
SMILESCOc1ccc(NC(=O)C2CCc3nc(N4CCC(C)CC4)ncc3C2)cc1F
InChIInChI=1S/C22H27FN4O2/c1-14-7-9-27(10-8-14)22-24-13-16-11-15(3-5-19(16)26-22)21(28)25-17-4-6-20(29-2)18(23)12-17/h4,6,12-15H,3,5,7-11H2,1-2H3,(H,25,28)
InChIKeyLTFXJUPVHUVCQD-UHFFFAOYSA-N
XLogP3.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide (CID 53193935) is N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide is COc1ccc(NC(=O)C2CCc3nc(N4CCC(C)CC4)ncc3C2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
The InChIKey is LTFXJUPVHUVCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-14-7-9-27(10-8-14)22-24-13-16-11-15(3-5-19(16)26-22)21(28)25-17-4-6-20(29-2)18(23)12-17/h4,6,12-15H,3,5,7-11H2,1-2H3,(H,25,28).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide?
N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxamide is sourced from PubChem (CID 53193935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).