N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide

C25H27N5O3 — CID 134796187

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C25H27N5O3/c1-17-2-5-20(6-3-17)28-23-8-11-26-25(29-23)30-12-9-19(10-13-30)24(31)27-15-18-4-7-21-22(14-18)33-16-32-21/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyFUVFFAVEIYCZFP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.79
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 134796187) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID134796187
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C25H27N5O3/c1-17-2-5-20(6-3-17)28-23-8-11-26-25(29-23)30-12-9-19(10-13-30)24(31)27-15-18-4-7-21-22(14-18)33-16-32-21/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyFUVFFAVEIYCZFP-UHFFFAOYSA-N
XLogP3.79
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide (CID 134796187) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide is Cc1ccc(Nc2ccnc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is FUVFFAVEIYCZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-2-5-20(6-3-17)28-23-8-11-26-25(29-23)30-12-9-19(10-13-30)24(31)27-15-18-4-7-21-22(14-18)33-16-32-21/h2-8,11,14,19H,9-10,12-13,15-16H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 134796187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).