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

C19H22FN5S — CID 89311773

IUPAC4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(CC)nc(NC)n2)cc1F
InChIInChI=1S/C19H22FN5S/c1-4-6-15(9-10-21)26-17-8-7-14(11-16(17)20)23-18-12-13(5-2)24-19(22-3)25-18/h4,6-12H,1,5,21H2,2-3H3,(H2,22,23,24,25)/b10-9-,15-6+
InChIKeyGBPKCRQQQBVTKF-KHSZUDCJSA-N
MW371.49 g/mol
LogP4.60
Rot. Bonds8

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

4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine (PubChem CID 89311773) has the molecular formula C19H22FN5S and a molecular weight of 371.49 g/mol. Its IUPAC name is 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine
PubChem CID89311773
Molecular FormulaC19H22FN5S
Molecular Weight371.49 g/mol
Exact Mass371.16
IUPAC Name4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(CC)nc(NC)n2)cc1F
InChIInChI=1S/C19H22FN5S/c1-4-6-15(9-10-21)26-17-8-7-14(11-16(17)20)23-18-12-13(5-2)24-19(22-3)25-18/h4,6-12H,1,5,21H2,2-3H3,(H2,22,23,24,25)/b10-9-,15-6+
InChIKeyGBPKCRQQQBVTKF-KHSZUDCJSA-N
XLogP4.60
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.60
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-ethyl-2-N-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-ethyl-2-N-methylpyrimidine-2,4-diamine (CID 89311773) is 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-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-ethyl-2-N-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-ethyl-2-N-methylpyrimidine-2,4-diamine is C=C/C=C(\C=C/N)Sc1ccc(Nc2cc(CC)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]-6-ethyl-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is GBPKCRQQQBVTKF-KHSZUDCJSA-N. The full InChI is InChI=1S/C19H22FN5S/c1-4-6-15(9-10-21)26-17-8-7-14(11-16(17)20)23-18-12-13(5-2)24-19(22-3)25-18/h4,6-12H,1,5,21H2,2-3H3,(H2,22,23,24,25)/b10-9-,15-6+.
What are the key properties of 4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine?
4-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-6-ethyl-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 371.49 g/mol, XLogP of 4.60, 8 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-ethyl-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 89311773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).