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

C18H20FN5S — CID 88590113

IUPAC4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(C)nc(NC)n2)cc1F
InChIInChI=1S/C18H20FN5S/c1-4-5-14(8-9-20)25-16-7-6-13(11-15(16)19)23-17-10-12(2)22-18(21-3)24-17/h4-11H,1,20H2,2-3H3,(H2,21,22,23,24)/b9-8-,14-5+
InChIKeySMONMVJFKCASHE-KBZALZPKSA-N
MW357.46 g/mol
LogP4.34
Rot. Bonds7

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

4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 88590113) has the molecular formula C18H20FN5S and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID88590113
Molecular FormulaC18H20FN5S
Molecular Weight357.46 g/mol
Exact Mass357.14
IUPAC Name4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(C)nc(NC)n2)cc1F
InChIInChI=1S/C18H20FN5S/c1-4-5-14(8-9-20)25-16-7-6-13(11-15(16)19)23-17-10-12(2)22-18(21-3)24-17/h4-11H,1,20H2,2-3H3,(H2,21,22,23,24)/b9-8-,14-5+
InChIKeySMONMVJFKCASHE-KBZALZPKSA-N
XLogP4.34
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.34
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]-2-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine (CID 88590113) is 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-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]-2-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine is C=C/C=C(\C=C/N)Sc1ccc(Nc2cc(C)nc(NC)n2)cc1F.
What is the InChIKey of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is SMONMVJFKCASHE-KBZALZPKSA-N. The full InChI is InChI=1S/C18H20FN5S/c1-4-5-14(8-9-20)25-16-7-6-13(11-15(16)19)23-17-10-12(2)22-18(21-3)24-17/h4-11H,1,20H2,2-3H3,(H2,21,22,23,24)/b9-8-,14-5+.
What are the key properties of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine?
4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-2-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 4.34, 7 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]-2-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 88590113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).