[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate

C29H36ClF2N3O2S — CID 155375068

IUPAC[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CC(COC=O)CN2C(C(S/C=C\C)C(C)CC)=NC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C29H36ClF2N3O2S/c1-5-12-38-28(18(3)6-2)29-34-27(21-10-11-22(30)23(32)14-21)26(24(33)9-7-8-19(4)31)25-13-20(15-35(25)29)16-37-17-36/h5,7,9-12,14,17-20,27-28,33H,6,8,13,15-16H2,1-4H3/b9-7-,12-5-,33-24+
InChIKeyDPMCSWOMBOBPMT-NCPKUPQRSA-N
MW564.14 g/mol
LogP7.69
Rot. Bonds13

About [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate

[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate (PubChem CID 155375068) has the molecular formula C29H36ClF2N3O2S and a molecular weight of 564.14 g/mol. Its IUPAC name is [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate.

Molecular Properties

Compound Name[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate
PubChem CID155375068
Molecular FormulaC29H36ClF2N3O2S
Molecular Weight564.14 g/mol
Exact Mass563.22
IUPAC Name[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CC(COC=O)CN2C(C(S/C=C\C)C(C)CC)=NC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C29H36ClF2N3O2S/c1-5-12-38-28(18(3)6-2)29-34-27(21-10-11-22(30)23(32)14-21)26(24(33)9-7-8-19(4)31)25-13-20(15-35(25)29)16-37-17-36/h5,7,9-12,14,17-20,27-28,33H,6,8,13,15-16H2,1-4H3/b9-7-,12-5-,33-24+
InChIKeyDPMCSWOMBOBPMT-NCPKUPQRSA-N
XLogP7.69
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.14
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate?
The IUPAC name of [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate (CID 155375068) is [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate.
What is the SMILES notation for [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate?
The canonical SMILES for [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate is [H]/N=C(\C=C/CC(C)F)C1=C2CC(COC=O)CN2C(C(S/C=C\C)C(C)CC)=NC1c1ccc(Cl)c(F)c1.
What is the InChIKey of [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate?
The InChIKey is DPMCSWOMBOBPMT-NCPKUPQRSA-N. The full InChI is InChI=1S/C29H36ClF2N3O2S/c1-5-12-38-28(18(3)6-2)29-34-27(21-10-11-22(30)23(32)14-21)26(24(33)9-7-8-19(4)31)25-13-20(15-35(25)29)16-37-17-36/h5,7,9-12,14,17-20,27-28,33H,6,8,13,15-16H2,1-4H3/b9-7-,12-5-,33-24+.
What are the key properties of [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate?
[3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate has a molecular weight of 564.14 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-fluorophenyl)-4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl formate is sourced from PubChem (CID 155375068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).