3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine

C22H26N4 — CID 142511024

IUPAC3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine
SMILESC=C(C)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(C#CCN)C=CC2=N1
InChIInChI=1S/C22H26N4/c1-6-8-19-14-21(20(24-5)13-17(4)16(2)3)25-22-11-10-18(9-7-12-23)15-26(19)22/h8,10-11,13-15H,2,6,12,23H2,1,3-5H3/b17-13+,19-8+,24-20+
InChIKeyYUSTYSVLVPFRQI-YXIRBPPLSA-N
MW346.48 g/mol
LogP3.89
Rot. Bonds4

About 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine

3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine (PubChem CID 142511024) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine
PubChem CID142511024
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine
SMILESC=C(C)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(C#CCN)C=CC2=N1
InChIInChI=1S/C22H26N4/c1-6-8-19-14-21(20(24-5)13-17(4)16(2)3)25-22-11-10-18(9-7-12-23)15-26(19)22/h8,10-11,13-15H,2,6,12,23H2,1,3-5H3/b17-13+,19-8+,24-20+
InChIKeyYUSTYSVLVPFRQI-YXIRBPPLSA-N
XLogP3.89
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511023
(Z)-1-(2,3-dimethyl-4H-pyrido[1,2-a]pyrimidin-8-yl)-N-methylhept-4-en-1-yn-3-imine
CID 144206931
ethane;5-[(3E)-hexa-1,3-dien-3-yl]-1,6-diazabicyclo[5.4.0]undeca-6,8,10-trien-3-yn-2-amine
CID 145073833

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine (CID 142511024) is 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine is C=C(C)/C(C)=C/C(=N\C)C1=C/C(=C\CC)N2C=C(C#CCN)C=CC2=N1.
What is the InChIKey of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine?
The InChIKey is YUSTYSVLVPFRQI-YXIRBPPLSA-N. The full InChI is InChI=1S/C22H26N4/c1-6-8-19-14-21(20(24-5)13-17(4)16(2)3)25-22-11-10-18(9-7-12-23)15-26(19)22/h8,10-11,13-15H,2,6,12,23H2,1,3-5H3/b17-13+,19-8+,24-20+.
What are the key properties of 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine?
3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine has a molecular weight of 346.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-4-propylidenepyrido[1,2-a]pyrimidin-7-yl]prop-2-yn-1-amine is sourced from PubChem (CID 142511024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).