N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine

C30H38ClFN4S — CID 155375042

IUPACN-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine
SMILES[H]/N=C(\C=C/C)C1=C(CC)N(CNC(=C)C2CCCCC2)C(C(=C)S/C=C\C)=N[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C30H38ClFN4S/c1-6-12-26(33)28-27(8-3)36(19-34-20(4)22-13-10-9-11-14-22)30(21(5)37-17-7-2)35-29(28)23-15-16-24(31)25(32)18-23/h6-7,12,15-18,22,29,33-34H,4-5,8-11,13-14,19H2,1-3H3/b12-6-,17-7-,33-26+/t29-/m0/s1
InChIKeyFSQPRLDAXLIJRP-PHAIJWJBSA-N
MW541.18 g/mol
LogP8.92
Rot. Bonds11

About N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine

N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine (PubChem CID 155375042) has the molecular formula C30H38ClFN4S and a molecular weight of 541.18 g/mol. Its IUPAC name is N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine.

Molecular Properties

Compound NameN-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine
PubChem CID155375042
Molecular FormulaC30H38ClFN4S
Molecular Weight541.18 g/mol
Exact Mass540.25
IUPAC NameN-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine
SMILES[H]/N=C(\C=C/C)C1=C(CC)N(CNC(=C)C2CCCCC2)C(C(=C)S/C=C\C)=N[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C30H38ClFN4S/c1-6-12-26(33)28-27(8-3)36(19-34-20(4)22-13-10-9-11-14-22)30(21(5)37-17-7-2)35-29(28)23-15-16-24(31)25(32)18-23/h6-7,12,15-18,22,29,33-34H,4-5,8-11,13-14,19H2,1-3H3/b12-6-,17-7-,33-26+/t29-/m0/s1
InChIKeyFSQPRLDAXLIJRP-PHAIJWJBSA-N
XLogP8.92
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine?
The IUPAC name of N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine (CID 155375042) is N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine.
What is the SMILES notation for N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine?
The canonical SMILES for N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine is [H]/N=C(\C=C/C)C1=C(CC)N(CNC(=C)C2CCCCC2)C(C(=C)S/C=C\C)=N[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine?
The InChIKey is FSQPRLDAXLIJRP-PHAIJWJBSA-N. The full InChI is InChI=1S/C30H38ClFN4S/c1-6-12-26(33)28-27(8-3)36(19-34-20(4)22-13-10-9-11-14-22)30(21(5)37-17-7-2)35-29(28)23-15-16-24(31)25(32)18-23/h6-7,12,15-18,22,29,33-34H,4-5,8-11,13-14,19H2,1-3H3/b12-6-,17-7-,33-26+/t29-/m0/s1.
What are the key properties of N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine?
N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine has a molecular weight of 541.18 g/mol, XLogP of 8.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-5-[(Z)-but-2-enimidoyl]-4-(4-chloro-3-fluorophenyl)-6-ethyl-2-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-4H-pyrimidin-1-yl]methyl]-1-cyclohexylethenamine is sourced from PubChem (CID 155375042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).