2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

C26H33N5O3 — CID 70681952

IUPAC2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C26H33N5O3/c1-32-22-15-20(16-23(33-2)25(22)34-3)17-28-24-9-12-27-26(30-24)29-21-10-13-31(14-11-21)18-19-7-5-4-6-8-19/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3,(H2,27,28,29,30)
InChIKeyHRNBEQMXRSPNKX-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.19
Rot. Bonds10

About 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 70681952) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID70681952
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C26H33N5O3/c1-32-22-15-20(16-23(33-2)25(22)34-3)17-28-24-9-12-27-26(30-24)29-21-10-13-31(14-11-21)18-19-7-5-4-6-8-19/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3,(H2,27,28,29,30)
InChIKeyHRNBEQMXRSPNKX-UHFFFAOYSA-N
XLogP4.19
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 70681952) is 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is HRNBEQMXRSPNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-32-22-15-20(16-23(33-2)25(22)34-3)17-28-24-9-12-27-26(30-24)29-21-10-13-31(14-11-21)18-19-7-5-4-6-8-19/h4-9,12,15-16,21H,10-11,13-14,17-18H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 463.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70681952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).