1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C22H29N5O2 — CID 134800030

IUPAC1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1
InChIInChI=1S/C22H29N5O2/c1-16-4-6-18(7-5-16)25-20-8-11-23-22(26-20)27-12-9-17(10-13-27)21(28)24-15-19-3-2-14-29-19/h4-8,11,17,19H,2-3,9-10,12-15H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyNMDGEHFTAKBKSV-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 134800030) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID134800030
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCc1ccc(Nc2ccnc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1
InChIInChI=1S/C22H29N5O2/c1-16-4-6-18(7-5-16)25-20-8-11-23-22(26-20)27-12-9-17(10-13-27)21(28)24-15-19-3-2-14-29-19/h4-8,11,17,19H,2-3,9-10,12-15H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyNMDGEHFTAKBKSV-UHFFFAOYSA-N
XLogP3.04
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 134800030) is 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is Cc1ccc(Nc2ccnc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1.
What is the InChIKey of 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is NMDGEHFTAKBKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-4-6-18(7-5-16)25-20-8-11-23-22(26-20)27-12-9-17(10-13-27)21(28)24-15-19-3-2-14-29-19/h4-8,11,17,19H,2-3,9-10,12-15H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylanilino)pyrimidin-2-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 134800030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).