5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine

C13H17N5O2 — CID 45488314

IUPAC5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(NCc2cnc(N)nc2N)cc(OC)c1
InChIInChI=1S/C13H17N5O2/c1-19-10-3-9(4-11(5-10)20-2)16-6-8-7-17-13(15)18-12(8)14/h3-5,7,16H,6H2,1-2H3,(H4,14,15,17,18)
InChIKeyNYFAOAVMEREVOA-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.27
Rot. Bonds5

About 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine

5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine (PubChem CID 45488314) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine
PubChem CID45488314
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(NCc2cnc(N)nc2N)cc(OC)c1
InChIInChI=1S/C13H17N5O2/c1-19-10-3-9(4-11(5-10)20-2)16-6-8-7-17-13(15)18-12(8)14/h3-5,7,16H,6H2,1-2H3,(H4,14,15,17,18)
InChIKeyNYFAOAVMEREVOA-UHFFFAOYSA-N
XLogP1.27
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine (CID 45488314) is 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine is COc1cc(NCc2cnc(N)nc2N)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine?
The InChIKey is NYFAOAVMEREVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-19-10-3-9(4-11(5-10)20-2)16-6-8-7-17-13(15)18-12(8)14/h3-5,7,16H,6H2,1-2H3,(H4,14,15,17,18).
What are the key properties of 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine?
5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine has a molecular weight of 275.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyanilino)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 45488314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).