4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine

C20H28N6O — CID 134127387

IUPAC4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESCOc1ccc(C2NNCC2CN2CCC(c3ccnc(N)n3)CC2)cc1
InChIInChI=1S/C20H28N6O/c1-27-17-4-2-15(3-5-17)19-16(12-23-25-19)13-26-10-7-14(8-11-26)18-6-9-22-20(21)24-18/h2-6,9,14,16,19,23,25H,7-8,10-13H2,1H3,(H2,21,22,24)
InChIKeyNDJIEINFHKLKDC-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.71
Rot. Bonds5

About 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine

4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 134127387) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID134127387
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESCOc1ccc(C2NNCC2CN2CCC(c3ccnc(N)n3)CC2)cc1
InChIInChI=1S/C20H28N6O/c1-27-17-4-2-15(3-5-17)19-16(12-23-25-19)13-26-10-7-14(8-11-26)18-6-9-22-20(21)24-18/h2-6,9,14,16,19,23,25H,7-8,10-13H2,1H3,(H2,21,22,24)
InChIKeyNDJIEINFHKLKDC-UHFFFAOYSA-N
XLogP1.71
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine (CID 134127387) is 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine is COc1ccc(C2NNCC2CN2CCC(c3ccnc(N)n3)CC2)cc1.
What is the InChIKey of 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is NDJIEINFHKLKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-27-17-4-2-15(3-5-17)19-16(12-23-25-19)13-26-10-7-14(8-11-26)18-6-9-22-20(21)24-18/h2-6,9,14,16,19,23,25H,7-8,10-13H2,1H3,(H2,21,22,24).
What are the key properties of 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine?
4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 368.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 134127387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).