2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine

C23H26ClN5 — CID 70690351

IUPAC2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESClc1ccccc1CNc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H26ClN5/c24-21-9-5-4-8-19(21)16-26-22-10-13-25-23(28-22)27-20-11-14-29(15-12-20)17-18-6-2-1-3-7-18/h1-10,13,20H,11-12,14-17H2,(H2,25,26,27,28)
InChIKeyPWXHGWMZTWHEKM-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.82
Rot. Bonds7

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

2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 70690351) has the molecular formula C23H26ClN5 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID70690351
Molecular FormulaC23H26ClN5
Molecular Weight407.95 g/mol
Exact Mass407.19
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
SMILESClc1ccccc1CNc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H26ClN5/c24-21-9-5-4-8-19(21)16-26-22-10-13-25-23(28-22)27-20-11-14-29(15-12-20)17-18-6-2-1-3-7-18/h1-10,13,20H,11-12,14-17H2,(H2,25,26,27,28)
InChIKeyPWXHGWMZTWHEKM-UHFFFAOYSA-N
XLogP4.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine (CID 70690351) is 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine is Clc1ccccc1CNc1ccnc(NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PWXHGWMZTWHEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5/c24-21-9-5-4-8-19(21)16-26-22-10-13-25-23(28-22)27-20-11-14-29(15-12-20)17-18-6-2-1-3-7-18/h1-10,13,20H,11-12,14-17H2,(H2,25,26,27,28).
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine?
2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 407.95 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-4-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70690351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).