4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine

C17H18FN5S — CID 88590131

IUPAC4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H18FN5S/c1-3-4-13(7-8-19)24-15-6-5-12(10-14(15)18)22-16-9-11(2)21-17(20)23-16/h3-10H,1,19H2,2H3,(H3,20,21,22,23)/b8-7-,13-4+
InChIKeyRGZBZACOMADXJA-MUMAOQJLSA-N
MW343.43 g/mol
LogP3.88
Rot. Bonds6

About 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine

4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 88590131) has the molecular formula C17H18FN5S and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID88590131
Molecular FormulaC17H18FN5S
Molecular Weight343.43 g/mol
Exact Mass343.13
IUPAC Name4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H18FN5S/c1-3-4-13(7-8-19)24-15-6-5-12(10-14(15)18)22-16-9-11(2)21-17(20)23-16/h3-10H,1,19H2,2H3,(H3,20,21,22,23)/b8-7-,13-4+
InChIKeyRGZBZACOMADXJA-MUMAOQJLSA-N
XLogP3.88
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine (CID 88590131) is 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine is C=C/C=C(\C=C/N)Sc1ccc(Nc2cc(C)nc(N)n2)cc1F.
What is the InChIKey of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is RGZBZACOMADXJA-MUMAOQJLSA-N. The full InChI is InChI=1S/C17H18FN5S/c1-3-4-13(7-8-19)24-15-6-5-12(10-14(15)18)22-16-9-11(2)21-17(20)23-16/h3-10H,1,19H2,2H3,(H3,20,21,22,23)/b8-7-,13-4+.
What are the key properties of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine?
4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 343.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 88590131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).