4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine

C17H21N7O — CID 130183845

IUPAC4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine
SMILESCNc1c(-c2ccco2)nc(N)nc1N(N)Cc1ccc(N)c(C)c1
InChIInChI=1S/C17H21N7O/c1-10-8-11(5-6-12(10)18)9-24(20)16-15(21-2)14(22-17(19)23-16)13-4-3-7-25-13/h3-8,21H,9,18,20H2,1-2H3,(H2,19,22,23)
InChIKeyTWJSROJRNBQQDC-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.13
Rot. Bonds5

About 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine

4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine (PubChem CID 130183845) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine.

Molecular Properties

Compound Name4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine
PubChem CID130183845
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine
SMILESCNc1c(-c2ccco2)nc(N)nc1N(N)Cc1ccc(N)c(C)c1
InChIInChI=1S/C17H21N7O/c1-10-8-11(5-6-12(10)18)9-24(20)16-15(21-2)14(22-17(19)23-16)13-4-3-7-25-13/h3-8,21H,9,18,20H2,1-2H3,(H2,19,22,23)
InChIKeyTWJSROJRNBQQDC-UHFFFAOYSA-N
XLogP2.13
TPSA132.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine?
The IUPAC name of 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine (CID 130183845) is 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine.
What is the SMILES notation for 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine?
The canonical SMILES for 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine is CNc1c(-c2ccco2)nc(N)nc1N(N)Cc1ccc(N)c(C)c1.
What is the InChIKey of 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine?
The InChIKey is TWJSROJRNBQQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-10-8-11(5-6-12(10)18)9-24(20)16-15(21-2)14(22-17(19)23-16)13-4-3-7-25-13/h3-8,21H,9,18,20H2,1-2H3,(H2,19,22,23).
What are the key properties of 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine?
4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine has a molecular weight of 339.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine is sourced from PubChem (CID 130183845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).