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

C12H15N5O — CID 46888181

IUPAC5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(NCc2cnc(N)nc2N)cc1
InChIInChI=1S/C12H15N5O/c1-18-10-4-2-9(3-5-10)15-6-8-7-16-12(14)17-11(8)13/h2-5,7,15H,6H2,1H3,(H4,13,14,16,17)
InChIKeyLUBPBICIXFVWQZ-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.26
Rot. Bonds4

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

5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine (PubChem CID 46888181) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine
PubChem CID46888181
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(NCc2cnc(N)nc2N)cc1
InChIInChI=1S/C12H15N5O/c1-18-10-4-2-9(3-5-10)15-6-8-7-16-12(14)17-11(8)13/h2-5,7,15H,6H2,1H3,(H4,13,14,16,17)
InChIKeyLUBPBICIXFVWQZ-UHFFFAOYSA-N
XLogP1.26
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-(anilinomethyl)pyrimidine-2,4-diamine
CID 516692
2-methyl-5-[(4-phenoxyanilino)methyl]pyrimidin-4-amine
CID 139913956
6-[(4-methoxyanilino)methyl]pyridin-3-amine
CID 105486831
N-[(2-chloropyrimidin-5-yl)methyl]-4-methoxyaniline
CID 167053365
2-methyl-5-[[4-(trifluoromethyl)anilino]methyl]pyrimidin-4-amine
CID 155568861
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936317
4-methoxy-N-(quinolin-4-ylmethyl)aniline
CID 63850882
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide
CID 141483699
4-methoxy-N-[[6-[(4-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 23539990
6-N-[(4-methoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 44533101

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine (CID 46888181) is 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine is COc1ccc(NCc2cnc(N)nc2N)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine?
The InChIKey is LUBPBICIXFVWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-18-10-4-2-9(3-5-10)15-6-8-7-16-12(14)17-11(8)13/h2-5,7,15H,6H2,1H3,(H4,13,14,16,17).
What are the key properties of 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine?
5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine has a molecular weight of 245.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 46888181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).