N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide

C14H15N5OS — CID 143160375

IUPACN'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide
SMILESC=C/C=C/N=C/Nc1c(C=O)sc2ncnc(NCC)c12
InChIInChI=1S/C14H15N5OS/c1-3-5-6-15-8-17-12-10(7-20)21-14-11(12)13(16-4-2)18-9-19-14/h3,5-9H,1,4H2,2H3,(H,15,17)(H,16,18,19)/b6-5+
InChIKeyFNJUJDONVDPIAO-AATRIKPKSA-N
MW301.38 g/mol
LogP3.08
Rot. Bonds7

About N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide

N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide (PubChem CID 143160375) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide
PubChem CID143160375
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC NameN'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide
SMILESC=C/C=C/N=C/Nc1c(C=O)sc2ncnc(NCC)c12
InChIInChI=1S/C14H15N5OS/c1-3-5-6-15-8-17-12-10(7-20)21-14-11(12)13(16-4-2)18-9-19-14/h3,5-9H,1,4H2,2H3,(H,15,17)(H,16,18,19)/b6-5+
InChIKeyFNJUJDONVDPIAO-AATRIKPKSA-N
XLogP3.08
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane
CID 143159809
N'-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-methyl-N-[(E)-pent-2-en-2-yl]methanimidamide
CID 143487867
ethane;N'-[6-formyl-4-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-5-yl]-N-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]methanimidamide
CID 143487420
N'-[4-(butan-2-ylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N-[(E)-but-2-en-2-yl]-N-methylmethanimidamide
CID 143487569
2-(ethylamino)-1,3-thiazole-5-carbaldehyde
CID 82416119
N-cycloheptyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854446
4-(ethylamino)-5-methyl-N-(3-methylbutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 25294318
4-(ethylamino)-N-[(2S)-2-hydroxybutyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 26401099
4-(ethylamino)-N-(2-methoxyethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 42319443
methyl 3-[[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]propanoate
CID 26400112
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42346611
[7-(ethylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methanol
CID 130664207

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide?
The IUPAC name of N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide (CID 143160375) is N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide.
What is the SMILES notation for N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide?
The canonical SMILES for N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide is C=C/C=C/N=C/Nc1c(C=O)sc2ncnc(NCC)c12.
What is the InChIKey of N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide?
The InChIKey is FNJUJDONVDPIAO-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-3-5-6-15-8-17-12-10(7-20)21-14-11(12)13(16-4-2)18-9-19-14/h3,5-9H,1,4H2,2H3,(H,15,17)(H,16,18,19)/b6-5+.
What are the key properties of N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide?
N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide has a molecular weight of 301.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-buta-1,3-dienyl]-N-[4-(ethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]methanimidamide is sourced from PubChem (CID 143160375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).