N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine

C23H26N4OS — CID 89379617

IUPACN-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine
SMILESC=C1CC(Nc2nccc(-c3ccc(-c4ccccc4OC)s3)n2)CC(C)(C)N1
InChIInChI=1S/C23H26N4OS/c1-15-13-16(14-23(2,3)27-15)25-22-24-12-11-18(26-22)21-10-9-20(29-21)17-7-5-6-8-19(17)28-4/h5-12,16,27H,1,13-14H2,2-4H3,(H,24,25,26)
InChIKeyDXBVWVNLLDQEFW-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.34
Rot. Bonds5

About N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine

N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine (PubChem CID 89379617) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine
PubChem CID89379617
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine
SMILESC=C1CC(Nc2nccc(-c3ccc(-c4ccccc4OC)s3)n2)CC(C)(C)N1
InChIInChI=1S/C23H26N4OS/c1-15-13-16(14-23(2,3)27-15)25-22-24-12-11-18(26-22)21-10-9-20(29-21)17-7-5-6-8-19(17)28-4/h5-12,16,27H,1,13-14H2,2-4H3,(H,24,25,26)
InChIKeyDXBVWVNLLDQEFW-UHFFFAOYSA-N
XLogP5.34
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine (CID 89379617) is N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine is C=C1CC(Nc2nccc(-c3ccc(-c4ccccc4OC)s3)n2)CC(C)(C)N1.
What is the InChIKey of N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine?
The InChIKey is DXBVWVNLLDQEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-15-13-16(14-23(2,3)27-15)25-22-24-12-11-18(26-22)21-10-9-20(29-21)17-7-5-6-8-19(17)28-4/h5-12,16,27H,1,13-14H2,2-4H3,(H,24,25,26).
What are the key properties of N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine?
N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine has a molecular weight of 406.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-4-[5-(2-methoxyphenyl)thiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 89379617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).