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

C12H15N5O — CID 13043128

IUPAC5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1N
InChIInChI=1S/C12H15N5O/c1-18-10-5-7(2-3-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4,13H2,1H3,(H4,14,15,16,17)
InChIKeyIHJKHUNNCONUDJ-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.82
Rot. Bonds3

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

5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 13043128) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID13043128
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(N)nc2N)ccc1N
InChIInChI=1S/C12H15N5O/c1-18-10-5-7(2-3-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4,13H2,1H3,(H4,14,15,16,17)
InChIKeyIHJKHUNNCONUDJ-UHFFFAOYSA-N
XLogP0.82
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 13043128) is 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)ccc1N.
What is the InChIKey of 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IHJKHUNNCONUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-18-10-5-7(2-3-9(10)13)4-8-6-16-12(15)17-11(8)14/h2-3,5-6H,4,13H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 245.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 13043128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).