4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C24H29N5O — CID 155565227

IUPAC4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESc1ccc(CNc2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C24H29N5O/c1-3-7-20(8-4-1)19-26-23-13-14-25-24(28-23)27-21-9-11-22(12-10-21)30-18-17-29-15-5-2-6-16-29/h1,3-4,7-14H,2,5-6,15-19H2,(H2,25,26,27,28)
InChIKeyBEEJUKILJGLDPM-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.70
Rot. Bonds9

About 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 155565227) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID155565227
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESc1ccc(CNc2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C24H29N5O/c1-3-7-20(8-4-1)19-26-23-13-14-25-24(28-23)27-21-9-11-22(12-10-21)30-18-17-29-15-5-2-6-16-29/h1,3-4,7-14H,2,5-6,15-19H2,(H2,25,26,27,28)
InChIKeyBEEJUKILJGLDPM-UHFFFAOYSA-N
XLogP4.70
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 155565227) is 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is c1ccc(CNc2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BEEJUKILJGLDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-3-7-20(8-4-1)19-26-23-13-14-25-24(28-23)27-21-9-11-22(12-10-21)30-18-17-29-15-5-2-6-16-29/h1,3-4,7-14H,2,5-6,15-19H2,(H2,25,26,27,28).
What are the key properties of 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 403.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155565227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).