N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine

C26H43FN4S — CID 155379770

IUPACN-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine
SMILESC=CCNCCN1C(C(S/C=C\C)C(C)CC)=NCC(C(/C=C\CC(C)F)=N/C)=C1CC
InChIInChI=1S/C26H43FN4S/c1-8-15-29-16-17-31-24(11-4)22(23(28-7)14-12-13-21(6)27)19-30-26(31)25(20(5)10-3)32-18-9-2/h8-9,12,14,18,20-21,25,29H,1,10-11,13,15-17,19H2,2-7H3/b14-12-,18-9-,28-23+
InChIKeyLZECVGLYKXAZNO-IABKQJHISA-N
MW462.72 g/mol
LogP6.20
Rot. Bonds15

About N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine

N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine (PubChem CID 155379770) has the molecular formula C26H43FN4S and a molecular weight of 462.72 g/mol. Its IUPAC name is N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine
PubChem CID155379770
Molecular FormulaC26H43FN4S
Molecular Weight462.72 g/mol
Exact Mass462.32
IUPAC NameN-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine
SMILESC=CCNCCN1C(C(S/C=C\C)C(C)CC)=NCC(C(/C=C\CC(C)F)=N/C)=C1CC
InChIInChI=1S/C26H43FN4S/c1-8-15-29-16-17-31-24(11-4)22(23(28-7)14-12-13-21(6)27)19-30-26(31)25(20(5)10-3)32-18-9-2/h8-9,12,14,18,20-21,25,29H,1,10-11,13,15-17,19H2,2-7H3/b14-12-,18-9-,28-23+
InChIKeyLZECVGLYKXAZNO-IABKQJHISA-N
XLogP6.20
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine (CID 155379770) is N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine is C=CCNCCN1C(C(S/C=C\C)C(C)CC)=NCC(C(/C=C\CC(C)F)=N/C)=C1CC.
What is the InChIKey of N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine?
The InChIKey is LZECVGLYKXAZNO-IABKQJHISA-N. The full InChI is InChI=1S/C26H43FN4S/c1-8-15-29-16-17-31-24(11-4)22(23(28-7)14-12-13-21(6)27)19-30-26(31)25(20(5)10-3)32-18-9-2/h8-9,12,14,18,20-21,25,29H,1,10-11,13,15-17,19H2,2-7H3/b14-12-,18-9-,28-23+.
What are the key properties of N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine?
N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine has a molecular weight of 462.72 g/mol, XLogP of 6.20, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethyl-5-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-2-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-4H-pyrimidin-1-yl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 155379770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).