(2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane

C18H32N6O — CID 178152198

IUPAC(2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane
SMILESCC.CCc1cc(N/C(N)=C/C(=C(\N)C(=O)NC)C(C)C)nc(C)n1
InChIInChI=1S/C16H26N6O.C2H6/c1-6-11-7-14(21-10(4)20-11)22-13(17)8-12(9(2)3)15(18)16(23)19-5;1-2/h7-9H,6,17-18H2,1-5H3,(H,19,23)(H,20,21,22);1-2H3/b13-8+,15-12+;
InChIKeyZFPZSJDSAMJZQK-NDVQNGNLSA-N
MW348.50 g/mol
LogP2.20
Rot. Bonds6

About (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane

(2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane (PubChem CID 178152198) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane
PubChem CID178152198
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name(2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane
SMILESCC.CCc1cc(N/C(N)=C/C(=C(\N)C(=O)NC)C(C)C)nc(C)n1
InChIInChI=1S/C16H26N6O.C2H6/c1-6-11-7-14(21-10(4)20-11)22-13(17)8-12(9(2)3)15(18)16(23)19-5;1-2/h7-9H,6,17-18H2,1-5H3,(H,19,23)(H,20,21,22);1-2H3/b13-8+,15-12+;
InChIKeyZFPZSJDSAMJZQK-NDVQNGNLSA-N
XLogP2.20
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane?
The IUPAC name of (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane (CID 178152198) is (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane.
What is the SMILES notation for (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane?
The canonical SMILES for (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane is CC.CCc1cc(N/C(N)=C/C(=C(\N)C(=O)NC)C(C)C)nc(C)n1.
What is the InChIKey of (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane?
The InChIKey is ZFPZSJDSAMJZQK-NDVQNGNLSA-N. The full InChI is InChI=1S/C16H26N6O.C2H6/c1-6-11-7-14(21-10(4)20-11)22-13(17)8-12(9(2)3)15(18)16(23)19-5;1-2/h7-9H,6,17-18H2,1-5H3,(H,19,23)(H,20,21,22);1-2H3/b13-8+,15-12+;.
What are the key properties of (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane?
(2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane has a molecular weight of 348.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,5-diamino-5-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-N-methyl-3-propan-2-ylpenta-2,4-dienamide;ethane is sourced from PubChem (CID 178152198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).