2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C12H11ClN6 — CID 134480862

IUPAC2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c[nH]c2nc(Cl)nc(NCc3ccncn3)c12
InChIInChI=1S/C12H11ClN6/c1-7-4-15-10-9(7)11(19-12(13)18-10)16-5-8-2-3-14-6-17-8/h2-4,6H,5H2,1H3,(H2,15,16,18,19)
InChIKeyKXMXPNZGTLIXBF-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.32
Rot. Bonds3

About 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134480862) has the molecular formula C12H11ClN6 and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134480862
Molecular FormulaC12H11ClN6
Molecular Weight274.71 g/mol
Exact Mass274.07
IUPAC Name2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c[nH]c2nc(Cl)nc(NCc3ccncn3)c12
InChIInChI=1S/C12H11ClN6/c1-7-4-15-10-9(7)11(19-12(13)18-10)16-5-8-2-3-14-6-17-8/h2-4,6H,5H2,1H3,(H2,15,16,18,19)
InChIKeyKXMXPNZGTLIXBF-UHFFFAOYSA-N
XLogP2.32
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 134480862) is 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c[nH]c2nc(Cl)nc(NCc3ccncn3)c12.
What is the InChIKey of 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KXMXPNZGTLIXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-7-4-15-10-9(7)11(19-12(13)18-10)16-5-8-2-3-14-6-17-8/h2-4,6H,5H2,1H3,(H2,15,16,18,19).
What are the key properties of 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 274.71 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-(pyrimidin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134480862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).