4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine

C18H24N6S — CID 155589636

IUPAC4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESC=C/C=C(\C=C/C)c1cnc(Nc2cc(N(C)CCN)nc(C)n2)s1
InChIInChI=1S/C18H24N6S/c1-5-7-14(8-6-2)15-12-20-18(25-15)23-16-11-17(22-13(3)21-16)24(4)10-9-19/h5-8,11-12H,1,9-10,19H2,2-4H3,(H,20,21,22,23)/b8-6-,14-7+
InChIKeyIWIDQORVEGFKMJ-VGVFFUEXSA-N
MW356.50 g/mol
LogP3.53
Rot. Bonds8

About 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine

4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 155589636) has the molecular formula C18H24N6S and a molecular weight of 356.50 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID155589636
Molecular FormulaC18H24N6S
Molecular Weight356.50 g/mol
Exact Mass356.18
IUPAC Name4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESC=C/C=C(\C=C/C)c1cnc(Nc2cc(N(C)CCN)nc(C)n2)s1
InChIInChI=1S/C18H24N6S/c1-5-7-14(8-6-2)15-12-20-18(25-15)23-16-11-17(22-13(3)21-16)24(4)10-9-19/h5-8,11-12H,1,9-10,19H2,2-4H3,(H,20,21,22,23)/b8-6-,14-7+
InChIKeyIWIDQORVEGFKMJ-VGVFFUEXSA-N
XLogP3.53
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine (CID 155589636) is 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine is C=C/C=C(\C=C/C)c1cnc(Nc2cc(N(C)CCN)nc(C)n2)s1.
What is the InChIKey of 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is IWIDQORVEGFKMJ-VGVFFUEXSA-N. The full InChI is InChI=1S/C18H24N6S/c1-5-7-14(8-6-2)15-12-20-18(25-15)23-16-11-17(22-13(3)21-16)24(4)10-9-19/h5-8,11-12H,1,9-10,19H2,2-4H3,(H,20,21,22,23)/b8-6-,14-7+.
What are the key properties of 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine?
4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 356.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-6-N-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-4-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 155589636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).