4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid

C14H17N5O2 — CID 123413213

IUPAC4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ncccn1)Cc1ncccn1
InChIInChI=1S/C14H17N5O2/c20-14(21)4-1-9-19(10-12-15-5-2-6-16-12)11-13-17-7-3-8-18-13/h2-3,5-8H,1,4,9-11H2,(H,20,21)
InChIKeyKBPQTTOKFCRAEM-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.13
Rot. Bonds8

About 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid

4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid (PubChem CID 123413213) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid
PubChem CID123413213
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ncccn1)Cc1ncccn1
InChIInChI=1S/C14H17N5O2/c20-14(21)4-1-9-19(10-12-15-5-2-6-16-12)11-13-17-7-3-8-18-13/h2-3,5-8H,1,4,9-11H2,(H,20,21)
InChIKeyKBPQTTOKFCRAEM-UHFFFAOYSA-N
XLogP1.13
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid?
The IUPAC name of 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid (CID 123413213) is 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid is O=C(O)CCCN(Cc1ncccn1)Cc1ncccn1.
What is the InChIKey of 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid?
The InChIKey is KBPQTTOKFCRAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-14(21)4-1-9-19(10-12-15-5-2-6-16-12)11-13-17-7-3-8-18-13/h2-3,5-8H,1,4,9-11H2,(H,20,21).
What are the key properties of 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid?
4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(pyrimidin-2-ylmethyl)amino]butanoic acid is sourced from PubChem (CID 123413213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).